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REVIEW 4 major objections 6 minor 71 references

Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses

T0 review · 4 major / 6 minor · reviewed 2026-08-07 · deepseek-v4-flash

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Pith's one-line read A new stability map rescues 2D materials that standard Pourbaix diagrams call unstable.

desk verdict A useful extension of Pourbaix analysis to early intermediates, with a strong CPD screen and three case studies, but the quantitative claims about reproducing MoS2's stability window and desulfurization potential are overstated. read the letter →

arxiv 2506.07839 v1 pith:LMOGJEZC submitted 2025-06-09 cond-mat.mtrl-sci physics.chem-phphysics.comp-ph

Stefano Americo , Ivano E. Castelli , Kristian S. Thygesen This is my paper
classification cond-mat.mtrl-sciphysics.chem-phphysics.comp-ph
keywords 2DmaterialsPourbaixdiagramselectrochemicalstabilitysurfaceearlydegradationstepsMoS2phosphoreneMXenes
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

Standard Pourbaix diagrams compare a material against its fully dissolved or oxidized products and ignore all intermediate steps, so they classify almost all 2D materials as unstable in water even when experiments show the materials survive. In a screen of more than 3,000 monolayer materials, the paper finds that no more than 2.1 percent are predicted stable under hydrogen- and oxygen-evolution conditions, and nearly all of those are oxides. The paper argues that the first microscopic degradation steps, adsorption of oxygen, hydroxyl, or hydrogen on the surface and creation of single-atom vacancies, should be treated as the relevant competing states. If those early steps cost energy, the material is stable or metastable; if they release energy, corrosion begins. Applied to MoS2, this 'surface Pourbaix' analysis reproduces the measured pH-voltage stability window and the desulfurization potential, while for phosphorene and the MXene Ti2C it explains spontaneous degradation and potential-dependent surface termination.

What carries the argument

The central object is the surface Pourbaix diagram (SPD), a pH-versus-potential phase map whose competing phases are 'early intermediate states' of the surface rather than final decomposition products. The early intermediates are adsorption configurations of oxygen, hydroxyl, and hydrogen at several coverages, plus single-atom vacancy configurations representing the first dissolution step. For each configuration the paper computes the free energy of forming it from the pristine surface and aqueous species as a function of pH and applied potential, including a correction for ion buildup near a charged electrode; if the least unfavorable early step is still uphill, the material is classified as stable in that region. The machinery runs on density-functional-theory energies of relaxed surface supercells and produces both full diagrams and energy profiles along chosen pH or potential lines.

What would settle it

A 2D material observed to corrode inside its SPD-predicted stable window through a first step not present in the diagram, for example preferential edge etching or formation of a divacancy with negative free energy, would falsify the claim that the considered early intermediates control stability.

Watch

Extended reading notes

Core claim

The central claim is that conventional Pourbaix stability is the wrong yardstick for 2D materials because full decomposition reactions, such as MoS2 plus water to MoO3, sulfate, protons, and electrons, pass through many costly intermediate states that the diagram ignores. The paper's surface Pourbaix diagram (SPD) instead labels a material stable in a given pH and applied-potential region when every considered early degradation step, oxygen, hydroxyl, and hydrogen adsorption plus single-vacancy formation, has positive free energy. For MoS2 the SPD yields a stability window at pH 0 between +0.3 V and -1.1 V versus SCE, matching cyclic voltammetry, and places the onset of sulfur dissolution at -0.84 V versus RHE, consistent with the experimentally observed onset near -0.5 V and saturation near -1.0 V. The framework also shows that a pre-existing Mo vacancy lowers the formation energy of a neighboring S vacancy from 2.97 eV to 0.91 eV, shrinking the stability window, so defect content changes the prediction. For phosphorene the diagram at zero applied potential shows exoergic oxidation and dissolution accompanied by hydrogen evolution, explaining ambient degradation; for Ti2C it predicts full-monolayer passivation with termination depending on pH and potential.

Load-bearing premise

The stability classification rests on assuming that the few early degradation steps included, adsorption of oxygen, hydrogen, and hydroxyl plus single-atom vacancy formation at selected coverages, are the only relevant ways corrosion can start, and that the sign of their free energy, with no barrier to cross, decides stability.

Editorial extensions

If this is right

  • Conventional Pourbaix diagrams should not be read as a final verdict on aqueous stability; the early-step analysis flips the prediction for MoS2 from unstable to a wide stable window consistent with experiment.
  • Electrocatalyst screening can use SPD-type analysis to rescue candidate materials that are globally unstable but kinetically protected by uphill first steps, which is exactly the situation of many 2D catalysts.
  • Defect engineering changes stability: the prediction that Mo vacancies make sulfur dissolution easier implies defect-poor MoS2 should be used when long-term stability matters.
  • The same diagram can predict the working surface of a catalyst, such as the monolayer oxygen, hydroxyl, or hydrogen termination of Ti2C, not just whether the material survives.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • The paper leaves implicit that the same early-intermediate logic could be applied to edge sites, grain boundaries, and water-assisted vacancy formation; if those omitted first steps are downhill where basal-plane steps are uphill, stability would be morphology-dependent.
  • A quantitative descriptor not developed in the paper would be the minimum early-step free energy over a pH-voltage grid, usable as a screening metric for large 2D materials databases alongside convex-hull energies.
  • A direct test beyond the three case studies is to compare SPD-predicted stability windows with published cyclic voltammetry for other transition-metal dichalcogenides and MXenes.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

4 major / 6 minor

Summary. The paper performs conventional Pourbaix analysis on a large set of 2D materials from the C2DB, finding that only a small fraction are predicted stable under HER/OER conditions. To overcome the known limitations of conventional Pourbaix diagrams, the authors introduce a surface Pourbaix diagram (SPD) that includes 'early intermediate states' (adsorbed O/OH/H and single surface vacancies) and apply it to MoS2, phosphorene, and Ti2C. The central claim is that for MoS2 the SPD quantitatively reproduces the experimental pH-U stability window and the desulfurization potential, while for phosphorene and Ti2C it provides mechanistic insight into degradation and surface termination. The paper also releases the code and data used for the analysis.

Significance. If the central claims are correct, the SPD framework is a useful and practical extension of Pourbaix analysis for 2D materials, addressing a recognized shortcoming of conventional thermodynamic stability screening. The open-source implementation in ASE and the public dataset are strengths that support reproducibility and further use by the community. The three case studies demonstrate a credible strategy for turning pessimistic thermodynamic predictions into kinetically informed stability assessments. However, the quantitative validation rests on the MoS2 comparison, which has the inconsistencies detailed in the major comments; therefore the significance of the contribution is currently below what the abstract claims.

major comments (4)
  1. [MoS2; Fig. 3b and Methods Eqs. (5)-(6)] The SPD stability criterion treats any exergonic adsorption as an early degradation step, so O* adsorption above +0.3 V vs SCE terminates the predicted stability window. The cited CV experiments (refs. 39, 40) find no irreversible degradation up to at least +0.5 V, and the paper itself explains the 0.3 V feature as reversible oxygen adsorption. Reversible adsorption is not degradation; by the same criterion any passivated electrode would be classified as unstable. The claimed reproduction of the experimental pH-U stability window is therefore not established unless the stability classification is revised to include reversibly adsorbed O* as a stable surface state.
  2. [MoS2; Fig. 3d] The abstract states that the approach reproduces the experimental desulfurization potential, but the experimental onset is about -0.5 V vs RHE while the predicted onset for exergonic HS- formation is -0.84 V vs RHE, a 0.34 V gap. The text only says the predicted value 'can be related' to the experiment. This gap is comparable to typical DFT/PBE errors and to the uncertainty in the ionic activity used; the claim of quantitative reproduction should be either supported by an error analysis or softened to qualitative agreement.
  3. [Conventional Pourbaix analysis; Fig. 1 and Table 1] The paper reports 3376 materials extracted from C2DB in the text, but Fig. 1 and Table 1 state that the distributions and percentages are computed for 2902 materials, while the data availability statement says 3376 were used. The discrepancy is never explained; all percentages in Table 1 depend on the denominator. The authors should state the filtering steps that reduce 3376 to 2902 and recompute the reported statistics consistently.
  4. [Surface Pourbaix analysis; Methods] The method replaces the CPD's final-state thermodynamics with the free energies of a small set of early intermediates (adsorption at up to 1 ML and single vacancies at one density), but it does not compute transition-state barriers or show that the chosen set is complete. The claim that SPD captures kinetic stability is an assumption, not a demonstrated property. The MoS2 validation is therefore sensitive to the coverage grid, vacancy density, and neglect of edge sites or additional intermediates; the authors should provide a sensitivity analysis or explicitly state this as a limitation of the framework.
minor comments (6)
  1. [Abstract] The phrase 'more than 3000' is inconsistent with the reported 2902 materials; adjust the count or describe the filtering that reduces the initial set.
  2. [Eq. (4) and text after Fig. 2] The sign convention (negative ΔG_pbx means stable) should be stated explicitly in the main text to avoid confusion, especially because the paragraph after Fig. 2 uses the phrase 'unstable (positive ΔG†pbx)' without a prior definition.
  3. [Fig. 3b] The inset and the labels for the low-coverage O* phases are difficult to read; consider enlarging the inset or listing the stable phases separately in a table.
  4. [Methods, surface excess correction] The surface-excess correction is only described in the Supporting Information; a brief statement of its effect on the reported stability window (e.g., shift in potential) should be added to the main text.
  5. [Introduction and Methods] Reference [38] is cited for early intermediates; the authors should also discuss alternative surface Pourbaix approaches to better position the novelty of their formulation.
  6. [Notation] Fig. 1 caption uses 'E_hull' while the text uses 'ΔH_hull'; unify the notation.

Circularity Check

0 steps flagged · score 2.0 of 10

No load-bearing circularity: SPD predictions rest on external DFT, thermodynamic, and experimental-condition inputs; minor self-citations are not used to force the central result.

full rationale

The central claimed result is not circular by construction. The conventional Pourbaix screening uses C2DB hull energies, OQMD solid phases, and SUPCRT92 aqueous thermodynamic data; no stability fraction is fitted to experiment. The surface Pourbaix framework computes early-degradation-step free energies from PBE-D3 DFT through reactions such as Eqs. (5) and (6), with no parameter adjusted to reproduce the MoS2 window. The SO4^2- concentration is a stated experimental boundary condition, not a fitted output. The predicted desulphurization onset at -0.84 V vs RHE is a direct DFT free-energy crossing, while the experimental value near -0.5 V is used only for comparison; the 0.34 V gap is a quantitative accuracy concern, not a circular reduction. The paper itself flags the partial disagreement between the predicted +0.3 V O* passivation onset and the experimental stability up to at least 0.5 V, and reconciles it by attributing the 0.3-0.5 V anodic feature to reversible oxygen adsorption; this is an interpretive judgment about what counts as degradation, not an equation-level equivalence. The self-citations (C2DB, ASE, and earlier Pourbaix work by the same group) supply code and data infrastructure that is independently reproducible and is not invoked as a uniqueness proof. No fitted input is renamed as a prediction, and no claimed principle is justified solely by a self-citation. Hence the derivation chain is self-contained against external benchmarks, with only minor, non-load-bearing self-citations.

Assumptions & free parameters 4 free parameters · 6 assumptions · 0 invented entities

The method rests on a small number of user-chosen concentrations and coverages plus strong modeling assumptions about which early steps matter. No new physical entities are introduced.

free parameters (4)
  • Ionic activity of solvated species = 10^-6 mol/L
    Set in Methods for all charged species in CPD and SPD; enters Eq. (2) through the log Q term. The MoS2 SPD overrides it for SO4^2- to 1.0 mol/L.
  • SO4^2- concentration for MoS2 SPD = 1.0 mol/L (bulk, then surface-excess corrected)
    Chosen from experimental bulk value to compare with CV data; affects the position of S-dissolution boundaries.
  • Vacancy density in SPD supercells = 1 vacancy per 9 unit cells (3x3x1); 4x4x1 for defective references
    S and Mo vacancy formation energies are reported at this density; the stability window shrinks with defects, so this choice is consequential.
  • Adsorbate coverage grid = O, OH, H at 0.1, 0.33, 0.66, 1.0 ML plus 1/9 ML for MoS2 O*
    Discrete coverages define the SPD phase map; intermediate coverages between grid points are not resolved.
assumptions (6)
  • standard math Nernst equation and standard reaction free energy relation as written in Eq. (2)
    The entire Pourbaix construction assumes the pH and potential dependence of reaction free energies follows Eq. (2).
  • domain assumption Chemical potentials of solid and solvated phases from OQMD and thermodynamic tables are accurate
    The CPD and SPD compare against these external phase data; errors in the phase data propagate directly into stability boundaries.
  • domain assumption DFT-PBE+D3 formation energies are accurate enough for quantitative pH-U stability predictions
    The SPD uses PBE+D3 total energies for surfaces, vacancies, and adsorbates without explicit uncertainty estimates.
  • ad hoc to paper The free energy of early degradation steps is a sufficient proxy for kinetic stability
    This is the central hypothesis: no transition-state barriers are computed, and all conclusions about metastability follow from the sign of the first-step free energy.
  • ad hoc to paper The chosen set of early intermediates is complete and representative
    The stability window is only as good as the enumerated adsorption and vacancy configurations; unconsidered first steps could destabilize the material.
  • domain assumption The U=0 slice against a Pt electrode reproduces spontaneous ambient degradation
    For aqueous stability, the material is assumed to act as both anode and cathode and to catalytically perform HER and OER, which is a strong assumption for a specific 2D material surface.

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Pith. "Pith review of Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses." pith.science (2026). https://pith.science/paper/LMOGJEZC

@misc{pith2026250607839,
  author       = {Pith},
  title        = {Pith review of: Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/LMOGJEZC}},
  note         = {Machine review of arXiv:2506.07839}
}
abstract

A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the electrochemical stability of more than 3000 two-dimensional (2D) materials using conventional Pourbaix diagrams (CPDs). Due to the complete neglect of thermodynamic barriers along the (often complex) reaction pathways, the vast majority of the materials are predicted to be unstable even though some are known to be stable in practice. We then introduce an analysis based on the surface Pourbaix diagram (SPD) including 'early intermediate states' that represent the first steps of the key surface passivation and dissolution reactions. The SPD framework is applied to the 2D materials MoS$_2$, phosphorene, and the MXene Ti$_2$C, all of which are predicted to be unstable by the CPD. For MoS$_2$, our approach reproduces the experimental pH-U stability window as well as the experimental desulphurization potential. For phosphorene and Ti2$_C$, the SPD approach is used to investigate the spontaneous degradation mechanism and the potential-dependent surface termination, respectively, again yielding good agreement with experiments. The SPD-based stability analysis emerges as a versatile and quantitative method for prediction of stability and investigation of surface structures in electrochemical environments.

Figures

Figures reproduced from arXiv: 2506.07839 by the authors.

Figure 1
Figure 1. Distribution of the Pourbaix energy ∆Gpbx calculated for 2902 2D materials with Ehull < 50 meV/atom in different conditions of pH and applied potentials vs. SHE relevant for the HER and OER processes. The dataset is split between oxides (darker color) and non-oxides (brighter color). Conditions U (V) pH % stable materials (of which oxides) Acidic HER 0 0 2.1 (46.5) Neutral HER -0.41 7 1.8 (65.1) Alkaline HER -0.83 1… view at source ↗
Figure 2
Figure 2. a) Representative energy diagram of two different chemical reactions leading to the formation of product A [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. a) Conventional Pourbaix diagram of MoS2 , with SCE as the counter-electrode. The color map shows the Pourbaix energy per atom. b) Surface Pourbaix diagram of MoS2 with SCE as the counter-electrode. The color map shows the Pourbaix energy per unit formula. An inset covering the darkened region is shown at the top right in order to better highlight the phases associated with narrow stability domains. The dashed green… view at source ↗
Figures from the paper (2 more)
Figure 4
Figure 4. Figure 4: a) Conventional Pourbaix diagram of phosphorene, with Pt as the reference electrode. b) Surface Pourbaix [PITH_FULL_IMAGE:figures/full_fig_p007_4.png]
Figure 5
Figure 5. Figure 5: a) Surface Pourbaix diagram of Ti2C with SHE as the reference electrode, including mixed adsorpion states. The color map shows the Pourbaix energy per unit formula. For better visualization, the reference system chosen for defining the pourbaix energy scale is the 2/3M…

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Works this paper leans on

71 extracted references · 71 canonical work pages

  1. [1]

    Computa- tional high-throughput screening of electrocatalytic materials for hydrogen evolution.Nature Materials, 5(11):909–913, 2006

    Jeff Greeley, Thomas F Jaramillo, Jacob Bonde, IB Chorkendorff, and Jens K Nørskov. Computa- tional high-throughput screening of electrocatalytic materials for hydrogen evolution.Nature Materials, 5(11):909–913, 2006

    work page 2006

  2. [2]

    Automated search for new ther- moelectric materials: the case of liznsb.Journal of the American Chemical Society, 128(37):12140– 12146, 2006

    Georg KH Madsen. Automated search for new ther- moelectric materials: the case of liznsb.Journal of the American Chemical Society, 128(37):12140– 12146, 2006

    work page 2006

  3. [3]

    The high-throughput high- way to computational materials design.Nature Ma- terials, 12(3):191–201, 2013

    Stefano Curtarolo et al. The high-throughput high- way to computational materials design.Nature Ma- terials, 12(3):191–201, 2013

    work page 2013

  4. [4]

    High-throughput computational screening of new li- ion battery anode materials.Advanced Energy Mate- rials, 3(2):252–262, 2013

    Scott Kirklin, Bryce Meredig, and Chris Wolverton. High-throughput computational screening of new li- ion battery anode materials.Advanced Energy Mate- rials, 3(2):252–262, 2013

    work page 2013

  5. [5]

    Computational screening of func- tionalized zinc porphyrins for dye sensitized so- lar cells.Physical Chemistry Chemical Physics, 15(44):19478–19486, 2013

    Kristian B Ørnsø, Juan M Garcia-Lastra, and Kris- tian S Thygesen. Computational screening of func- tionalized zinc porphyrins for dye sensitized so- lar cells.Physical Chemistry Chemical Physics, 15(44):19478–19486, 2013

    work page 2013

  6. [6]

    Computational screening of layered materials for multivalent ion batteries.ACS Omega, 4(4):7822–7828, 2019

    Zihe Zhang et al. Computational screening of layered materials for multivalent ion batteries.ACS Omega, 4(4):7822–7828, 2019

    work page 2019

  7. [7]

    Understanding thermoelectric prop- erties from high-throughput calculations: trends, in- sights, and comparisons with experiment.J

    Wei Chen et al. Understanding thermoelectric prop- erties from high-throughput calculations: trends, in- sights, and comparisons with experiment.J. Mater. Chem. C, 4(20):4414–4426, 2016

    work page 2016

  8. [8]

    Johannes Hachmann, Roberto Olivares-Amaya, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S S´ anchez-Carrera, Aryeh Gold-Parker, Leslie Vogt, Anna M Brockway, and Al´ an Aspuru-Guzik. The harvard clean energy project: large-scale computa- tional screening and design of organic photovoltaics on the world community grid.The Journal of Physi- cal Chemistry...

    work page 2011

Show all 71 references
  1. [9]

    High- throughput exploration of alloying as design strategy for thermoelectrics.Physical Review B, 92(8):085205, 2015

    Sandip Bhattacharya and Georg KH Madsen. High- throughput exploration of alloying as design strategy for thermoelectrics.Physical Review B, 92(8):085205, 2015

    2015

  2. [10]

    Computational screening of perovskite metal oxides for optimal solar light cap- ture.Energy and Environmental Sciences, 5(2):5814– 5819, 2012

    Ivano E Castelli et al. Computational screening of perovskite metal oxides for optimal solar light cap- ture.Energy and Environmental Sciences, 5(2):5814– 5819, 2012

    2012

  3. [11]

    Identifi- cation and design principles of low hole effective mass p-type transparent conducting oxides.Nature Com- munucations, 4(1):1–7, 2013

    Geoffroy Hautier, Anna Miglio, Gerbrand Ceder, Gian-Marco Rignanese, and Xavier Gonze. Identifi- cation and design principles of low hole effective mass p-type transparent conducting oxides.Nature Com- munucations, 4(1):1–7, 2013

    2013

  4. [12]

    Identification of poten- tial photovoltaic absorbers based on first-principles spectroscopic screening of materials.Physical Review Letters, 108(6):068701, 2012

    Liping Yu and Alex Zunger. Identification of poten- tial photovoltaic absorbers based on first-principles spectroscopic screening of materials.Physical Review Letters, 108(6):068701, 2012

    2012

  5. [13]

    High-throughput com- putational assessment of previously synthesized semi- conductors for photovoltaic and photoelectrochemical devices.ACS Energy Letters, 3(2):436–446, 2018

    Korina Kuhar, Mohnish Pandey, Kristian S Thyge- sen, and Karsten W Jacobsen. High-throughput com- putational assessment of previously synthesized semi- conductors for photovoltaic and photoelectrochemical devices.ACS Energy Letters, 3(2):436–446, 2018

    2018

  6. [14]

    High- throughput computational design of cathode coatings for li-ion batteries.Nature communications, 7(1):1– 12, 2016

    Muratahan Aykol, Soo Kim, Vinay I Hegde, David Snydacker, Zhi Lu, Shiqiang Hao, Scott Kirklin, Dane Morgan, and Christopher Wolverton. High- throughput computational design of cathode coatings for li-ion batteries.Nature communications, 7(1):1– 12, 2016

    2016

  7. [15]

    Two- dimensional materials from high-throughput compu- tational exfoliation of experimentally known com- pounds.Nature Nanotechnology, 13(3):246–252, 2018

    Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano Eligio Castelli, Andrea Ce- pellotti, Giovanni Pizzi, and Nicola Marzari. Two- dimensional materials from high-throughput compu- tational exfoliation of e...

    2018

  8. [16]

    Design and discovery of materi- als guided by theory and computation.npj Compu- tational Materials, 1(1):1–2, 2015

    Long-Qing Chen, Li-Dong Chen, Sergei V Kalinin, Gerhard Klimeck, Sanat K Kumar, J¨ org Neugebauer, and Ichiro Terasaki. Design and discovery of materi- als guided by theory and computation.npj Compu- tational Materials, 1(1):1–2, 2015

    2015

  9. [17]

    Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.Nature Nanotech- nology, 7(11):699–712, 2012

    Qing Hua Wang, Kourosh Kalantar-Zadeh, Andras Kis, Jonathan N Coleman, and Michael S Strano. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.Nature Nanotech- nology, 7(11):699–712, 2012

    2012

  10. [18]

    2d transi- tion metal dichalcogenides.Nature Reviews Materi- als, 2(8):1–15, 2017

    Sajedeh Manzeli, Dmitry Ovchinnikov, Diego Pasquier, Oleg V Yazyev, and Andras Kis. 2d transi- tion metal dichalcogenides.Nature Reviews Materi- als, 2(8):1–15, 2017

    2017

  11. [19]

    A review of the synthesis, properties, and applications of 2d mate- rials.Particle & Particle Systems Characterization, 39(6):2200031, 2022

    Vigneshwaran Shanmugam, Rhoda Afriyie Mensah, Karthik Babu, Sidique Gawusu, Avishek Chanda, Yongming Tu, Rasoul Esmaeely Neisiany, Michael F¨ orsth, Gabriel Sas, and Oisik Das. A review of the synthesis, properties, and applications of 2d mate- rials.Particle & Particle System...

    2022

  12. [20]

    Science and technology roadmap for graphene, related two- dimensional crystals, and hybrid systems.Nanoscale, 7(11):4598–4810, 2015

    Andrea C Ferrari, Francesco Bonaccorso, Vladimir Fal’Ko, Konstantin S Novoselov, Stephan Roche, Peter Bøggild, Stefano Borini, Frank HL Koppens, Vincenzo Palermo, Nicola Pugno, et al. Science and technology roadmap for graphene, related two- dimensional crystals, and hybrid sy...

    2015

  13. [21]

    The rise of mxenes, 2019

    Yury Gogotsi and Babak Anasori. The rise of mxenes, 2019

    2019

  14. [22]

    Recent advances in inor- ganic 2d materials and their applications in lithium and sodium batteries.Journal of Materials Chemistry A, 5(8):3735–3758, 2017

    Le Shi and Tianshou Zhao. Recent advances in inor- ganic 2d materials and their applications in lithium and sodium batteries.Journal of Materials Chemistry A, 5(8):3735–3758, 2017. 12

    2017

  15. [23]

    Two- dimensional mxenes as catalysts for electrochemi- cal hydrogen evolution: A computational screen- ing study.The Journal of Physical Chemistry C, 121(25):13593–13598, 2017

    Mohnish Pandey and Kristian S Thygesen. Two- dimensional mxenes as catalysts for electrochemi- cal hydrogen evolution: A computational screen- ing study.The Journal of Physical Chemistry C, 121(25):13593–13598, 2017

    2017

  16. [24]

    Two- dimensional metal dichalcogenides and oxides for hydrogen evolution: a computational screening ap- proach.The Journal of Physical Chemistry Letters, 6(9):1577–1585, 2015

    Mohnish Pandey, Aleksandra Vojvodic, Kristian S Thygesen, and Karsten W Jacobsen. Two- dimensional metal dichalcogenides and oxides for hydrogen evolution: a computational screening ap- proach.The Journal of Physical Chemistry Letters, 6(9):1577–1585, 2015

    2015

  17. [25]

    Engineering the surface structure of mos2 to preferentially expose ac- tive edge sites for electrocatalysis.Nature materials, 11(11):963–969, 2012

    Jakob Kibsgaard, Zhebo Chen, Benjamin N Rei- necke, and Thomas F Jaramillo. Engineering the surface structure of mos2 to preferentially expose ac- tive edge sites for electrocatalysis.Nature materials, 11(11):963–969, 2012

    2012

  18. [26]

    Two-dimensional molybdenum carbide (mxene) as an efficient electrocatalyst for hy- drogen evolution.ACS Energy Letters, 1(3):589–594, 2016

    Zhi Wei Seh, Kurt D Fredrickson, Babak Ana- sori, Jakob Kibsgaard, Alaina L Strickler, Maria R Lukatskaya, Yury Gogotsi, Thomas F Jaramillo, and Aleksandra Vojvodic. Two-dimensional molybdenum carbide (mxene) as an efficient electrocatalyst for hy- drogen evolution.ACS Energy ...

    2016

  19. [27]

    Atlas of electrochemical equilibria in aqueous solutions.NACE, 1966

    Marcel Pourbaix. Atlas of electrochemical equilibria in aqueous solutions.NACE, 1966

    1966

  20. [28]

    Calculated pourbaix diagrams of cubic perovskites for water splitting: stability against corrosion.Topics in Catalysis, 57:265–272, 2014

    Ivano E Castelli, Kristian S Thygesen, and Karsten W Jacobsen. Calculated pourbaix diagrams of cubic perovskites for water splitting: stability against corrosion.Topics in Catalysis, 57:265–272, 2014

    2014

  21. [29]

    Discovery of manganese-based solar fuel photoanodes via inte- gration of electronic structure calculations, pourbaix stability modeling, and high-throughput experiments

    Aniketa Shinde, Santosh K Suram, Qimin Yan, Lan Zhou, Arunima K Singh, Jie Yu, Kristin A Persson, Jeffrey B Neaton, and John M Gregoire. Discovery of manganese-based solar fuel photoanodes via inte- gration of electronic structure calculations, pourbaix stability modeling, and...

    2017

  22. [30]

    Seoin Back, Kevin Tran, and Zachary W Ulissi. Discovery of acid-stable oxygen evolution catalysts: high-throughput computational screening of equimo- lar bimetallic oxides.ACS applied materials & inter- faces, 12(34):38256–38265, 2020

    2020

  23. [31]

    The atomic sim- ulation environment—a python library for working with atoms.Journal of Physics: Condensed Matter, 29(27):273002, 2017

    Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E Castelli, Rune Christensen, Marcin Du lak, Jesper Friis, Michael N Groves, Bjørk Hammer, Cory Hargus, et al. The atomic sim- ulation environment—a python library for working with atoms.Journal of Physics: Conde...

    2017

  24. [32]

    The computational 2d materials database: high-throughput modeling and discovery of atomically thin crystals.2D Materials, 5(4):042002, 2018

    Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, et al. The computational 2d materials database: high-throughput modeling and discovery of atomically thin...

    2018

  25. [33]

    Recent progress of the computational 2d materials database (c2db).arXiv:2102.03029, 2021

    MN Gjerding, A Taghizadeh, A Rasmussen, S Ali, F Bertoldo, T Deilmann, UP Holguin, NR Knøsgaard, M Kruse, S Manti, et al. Recent progress of the computational 2d materials database (c2db).arXiv:2102.03029, 2021

    2021 arXiv

  26. [34]

    Edge-enriched 2d mos2 thin films grown by chemical vapor deposition for enhanced catalytic per- formance.ACS Catalysis, 7(1):877–886, 2017

    Sha Li, Shanshan Wang, Matteo M Salamone, Alex W Robertson, Simantini Nayak, Heeyeon Kim, SC Edman Tsang, Mauro Pasta, and Jamie H Warner. Edge-enriched 2d mos2 thin films grown by chemical vapor deposition for enhanced catalytic per- formance.ACS Catalysis, 7(1):877–886, 2017

    2017

  27. [35]

    Ultrahigh-current-density nio- bium disulfide catalysts for hydrogen evolution.Na- ture materials, 18(12):1309–1314, 2019

    Jieun Yang, Abdul Rahman Mohmad, Yan Wang, Raymond Fullon, Xiuju Song, Fang Zhao, Ibrahim Bozkurt, Mathias Augustin, Elton JG Santos, Hyeon Suk Shin, et al. Ultrahigh-current-density nio- bium disulfide catalysts for hydrogen evolution.Na- ture materials, 18(12):1309–1314, 2019

    2019

  28. [36]

    Jiao Deng, Pengju Ren, Dehui Deng, and Xinhe Bao. Enhanced electron penetration through an ultrathin graphene layer for highly efficient catalysis of the hy- drogen evolution reaction.Angewandte Chemie In- ternational Edition, 54(7):2100–2104, 2015

    2015

  29. [37]

    Interface and de- fect engineering of hybrid nanostructures toward an efficient her catalyst.Nanoscale, 11(26):12489–12496, 2019

    Sehmus Ozden, Sumit Bawari, Soumya Vinod, Ulises Martinez, Sandhya Susarla, Claudia Narvaez, Jarin Joyner, Chandra Sekhar Tiwary, Tharangattu N Narayanan, and Pulickel M Ajayan. Interface and de- fect engineering of hybrid nanostructures toward an efficient her catalyst.Nanosc...

    2019

  30. [38]

    Xi Rong and Alexie M Kolpak. Ab initio approach for prediction of oxide surface structure, stoichiometry, and electrocatalytic activity in aqueous solution.The journal of physical chemistry letters, 6(9):1785–1789, 2015

    2015

  31. [39]

    Supercapacitive properties of hydrothermally synthesized sphere like mos2 nanos- tructures.Materials Research Bulletin, 50:499–502, 2014

    Karthikeyan Krishnamoorthy, Ganesh Kumar Veerasubramani, Sivaprakasam Radhakrishnan, and Sang Jae Kim. Supercapacitive properties of hydrothermally synthesized sphere like mos2 nanos- tructures.Materials Research Bulletin, 50:499–502, 2014

    2014

  32. [40]

    Chemically deposited nano grain com- posed mos2 thin films for supercapacitor applica- tion.Journal of colloid and interface science, 496:1–7, 2017

    RB Pujari, AC Lokhande, AR Shelke, JH Kim, and CD Lokhande. Chemically deposited nano grain com- posed mos2 thin films for supercapacitor applica- tion.Journal of colloid and interface science, 496:1–7, 2017

    2017

  33. [41]

    Two-dimensional mos2: Properties, preparation, and applications.Journal of Materiomics, 1(1):33–44, 2015

    Xiao Li and Hongwei Zhu. Two-dimensional mos2: Properties, preparation, and applications.Journal of Materiomics, 1(1):33–44, 2015

    2015

  34. [42]

    Lateral mos2 p–n junction formed by chemical doping for use in high-performance opto- electronics.ACS nano, 8(9):9332–9340, 2014

    Min Sup Choi, Deshun Qu, Daeyeong Lee, Xi- aochi Liu, Kenji Watanabe, Takashi Taniguchi, and Won Jong Yoo. Lateral mos2 p–n junction formed by chemical doping for use in high-performance opto- electronics.ACS nano, 8(9):9332–9340, 2014. 13

    2014

  35. [43]

    Enhanced hydrogen evolution catalysis from chemically exfoli- ated metallic mos2 nanosheets.Journal of the Amer- ican Chemical Society, 135(28):10274–10277, 2013

    Mark A Lukowski, Andrew S Daniel, Fei Meng, Au- drey Forticaux, Linsen Li, and Song Jin. Enhanced hydrogen evolution catalysis from chemically exfoli- ated metallic mos2 nanosheets.Journal of the Amer- ican Chemical Society, 135(28):10274–10277, 2013

    2013

  36. [44]

    Roadmap and direction toward high- performance mos2 hydrogen evolution catalysts.ACS nano, 15(7):11014–11039, 2021

    Yang Cao. Roadmap and direction toward high- performance mos2 hydrogen evolution catalysts.ACS nano, 15(7):11014–11039, 2021

    2021

  37. [45]

    Mos2- based membranes in water treatment and purifica- tion.Chemical Engineering Journal, 422:130082, 2021

    Yang Liu, Yingcan Zhao, Xinbo Zhang, Xuanlin Huang, Wenchao Liao, and Yintong Zhao. Mos2- based membranes in water treatment and purifica- tion.Chemical Engineering Journal, 422:130082, 2021

    2021

  38. [46]

    Activating and optimizing mos2 basal planes for hydrogen evolution through the for- mation of strained sulphur vacancies.Nature materi- als, 15(1):48–53, 2016

    Hong Li, Charlie Tsai, Ai Leen Koh, Lili Cai, Alex W Contryman, Alex H Fragapane, Jiheng Zhao, Hyun Soo Han, Hari C Manoharan, Frank Abild- Pedersen, et al. Activating and optimizing mos2 basal planes for hydrogen evolution through the for- mation of strained sulphur vacancies...

    2016

  39. [47]

    Activation of mos2 basal planes for hydrogen evolution by zinc.Ange- wandte Chemie International Edition, 58(7):2029– 2033, 2019

    Wenzhuo Wu, Chunyao Niu, Cong Wei, Yu Jia, Chong Li, and Qun Xu. Activation of mos2 basal planes for hydrogen evolution by zinc.Ange- wandte Chemie International Edition, 58(7):2029– 2033, 2019

    2019

  40. [48]

    Activating basal planes and s- terminated edges of mos2 toward more efficient hy- drogen evolution.Advanced functional materials, 27(6):1604943, 2017

    Xiaolei Huang, Mei Leng, Wen Xiao, Meng Li, Jun Ding, Teck Leong Tan, Wee Siang Vincent Lee, and Junmin Xue. Activating basal planes and s- terminated edges of mos2 toward more efficient hy- drogen evolution.Advanced functional materials, 27(6):1604943, 2017

    2017

  41. [49]

    Catalytic and charge transfer properties of transition metal dichalcogenides arising from electrochemical pretreatment.ACS nano, 9(5):5164–5179, 2015

    Xinyi Chia, Adriano Ambrosi, Zdenek Sofer, Jan Luxa, and Martin Pumera. Catalytic and charge transfer properties of transition metal dichalcogenides arising from electrochemical pretreatment.ACS nano, 9(5):5164–5179, 2015

    2015

  42. [50]

    Electrochemical genera- tion of sulfur vacancies in the basal plane of mos2 for hydrogen evolution.Nature communications, 8(1):15113, 2017

    Charlie Tsai, Hong Li, Sangwook Park, Joonsuk Park, Hyun Soo Han, Jens K Nørskov, Xiaolin Zheng, and Frank Abild-Pedersen. Electrochemical genera- tion of sulfur vacancies in the basal plane of mos2 for hydrogen evolution.Nature communications, 8(1):15113, 2017

    2017

  43. [51]

    Phosphorene: an unexplored 2d semiconductor with a high hole mo- bility.ACS nano, 8(4):4033–4041, 2014

    Han Liu, Adam T Neal, Zhen Zhu, Zhe Luo, Xianfan Xu, David Tom´ anek, and Peide D Ye. Phosphorene: an unexplored 2d semiconductor with a high hole mo- bility.ACS nano, 8(4):4033–4041, 2014

    2014

  44. [52]

    Phos- phorene: from theory to applications.Nature Reviews Materials, 1(11):1–16, 2016

    Alexandra Carvalho, Min Wang, Xi Zhu, Aleksandr S Rodin, Haibin Su, and Antonio H Castro Neto. Phos- phorene: from theory to applications.Nature Reviews Materials, 1(11):1–16, 2016

    2016

  45. [53]

    Black phosphorus nanosheets: syn- thesis, characterization and applications.Small, 12(26):3480–3502, 2016

    Varrla Eswaraiah, Qingsheng Zeng, Yi Long, and Zheng Liu. Black phosphorus nanosheets: syn- thesis, characterization and applications.Small, 12(26):3480–3502, 2016

    2016

  46. [54]

    Recent developments in stability and passivation techniques of phosphorene toward next- generation device applications.Advanced Functional Materials, 29(45):1903419, 2019

    David K Sang, Huide Wang, Zhinan Guo, Ni Xie, and Han Zhang. Recent developments in stability and passivation techniques of phosphorene toward next- generation device applications.Advanced Functional Materials, 29(45):1903419, 2019

    2019

  47. [55]

    Oxy- gen defects in phosphorene.Physical review letters, 114(4):046801, 2015

    Angelo Ziletti, A Carvalho, David K Campbell, David F Coker, and Antonio Helio Castro Neto. Oxy- gen defects in phosphorene.Physical review letters, 114(4):046801, 2015

    2015

  48. [56]

    2d phosphorene as a water splitting photocatalyst: fundamentals to appli- cations.Energy & Environmental Science, 9(3):709– 728, 2016

    Mohammad Ziaur Rahman, Chi Wai Kwong, Ken- neth Davey, and Shi Zhang Qiao. 2d phosphorene as a water splitting photocatalyst: fundamentals to appli- cations.Energy & Environmental Science, 9(3):709– 728, 2016

    2016

  49. [57]

    Effective passivation of exfo- liated black phosphorus transistors against ambient degradation.Nano letters, 14(12):6964–6970, 2014

    Joshua D Wood, Spencer A Wells, Deep Jariwala, Kan-Sheng Chen, EunKyung Cho, Vinod K Sang- wan, Xiaolong Liu, Lincoln J Lauhon, Tobin J Marks, and Mark C Hersam. Effective passivation of exfo- liated black phosphorus transistors against ambient degradation.Nano letters, 14(12)...

    2014

  50. [58]

    Mxenes for rechargeable batteries beyond the lithium-ion.Ad- vanced Materials, 33(1):2004039, 2021

    Fangwang Ming, Hanfeng Liang, Gang Huang, Zahra Bayhan, and Husam N Alshareef. Mxenes for rechargeable batteries beyond the lithium-ion.Ad- vanced Materials, 33(1):2004039, 2021

    2021

  51. [59]

    Room temperature gas sensing of two- dimensional titanium carbide (mxene).ACS applied materials & interfaces, 9(42):37184–37190, 2017

    Eunji Lee, Armin VahidMohammadi, Barton C Pro- rok, Young Soo Yoon, Majid Beidaghi, and Dong- Joo Kim. Room temperature gas sensing of two- dimensional titanium carbide (mxene).ACS applied materials & interfaces, 9(42):37184–37190, 2017

    2017

  52. [60]

    Two- dimensional mxene-based and mxene-derived pho- tocatalysts: Recent developments and perspectives

    Qian Zhong, Yuan Li, and Gaoke Zhang. Two- dimensional mxene-based and mxene-derived pho- tocatalysts: Recent developments and perspectives. Chemical Engineering Journal, 409:128099, 2021

    2021

  53. [61]

    Oxidation sta- bility of colloidal two-dimensional titanium carbides (mxenes).Chemistry of Materials, 29(11):4848–4856, 2017

    Chuanfang John Zhang, Sergio Pinilla, Niall McEvoy, Conor P Cullen, Babak Anasori, Edmund Long, Sang-Hoon Park, Andr´ es Seral-Ascaso, Aleksey Shmeliov, Dileep Krishnan, et al. Oxidation sta- bility of colloidal two-dimensional titanium carbides (mxenes).Chemistry of Materials...

    2017

  54. [62]

    Effects of applied potential and water intercalation on the sur- face chemistry of ti2c and mo2c mxenes.The Journal of Physical Chemistry C, 120(50):28432–28440, 2016

    Kurt D Fredrickson, Babak Anasori, Zhi Wei Seh, Yury Gogotsi, and Aleksandra Vojvodic. Effects of applied potential and water intercalation on the sur- face chemistry of ti2c and mo2c mxenes.The Journal of Physical Chemistry C, 120(50):28432–28440, 2016

    2016

  55. [63]

    2d mxenes: a new family of promising catalysts for the hydrogen evolution reaction.Acs Catalysis, 7(1):494–500, 2017

    Guoping Gao, Anthony P O’Mullane, and Aijun Du. 2d mxenes: a new family of promising catalysts for the hydrogen evolution reaction.Acs Catalysis, 7(1):494–500, 2017

    2017

  56. [64]

    Ambient oxida- tion of ti 3 c 2 mxene initialized by atomic defects

    Fanjie Xia, Junchao Lao, Ruohan Yu, Xiahan Sang, Jiayan Luo, Yu Li, and Jinsong Wu. Ambient oxida- tion of ti 3 c 2 mxene initialized by atomic defects. Nanoscale, 11(48):23330–23337, 2019. 14

    2019

  57. [65]

    Native vacancy defects in mxenes at etching conditions.Chemistry of Materials, 34(7):2896–2906, 2022

    Rina Ibragimova, Patrick Rinke, and Hannu-Pekka Komsa. Native vacancy defects in mxenes at etching conditions.Chemistry of Materials, 34(7):2896–2906, 2022

    2022

  58. [66]

    Mate- rials design and discovery with high-throughput den- sity functional theory: the open quantum materials database (oqmd).Jom, 65:1501–1509, 2013

    James E Saal, Scott Kirklin, Muratahan Aykol, Bryce Meredig, and Christopher Wolverton. Mate- rials design and discovery with high-throughput den- sity functional theory: the open quantum materials database (oqmd).Jom, 65:1501–1509, 2013

    2013

  59. [67]

    Prediction of solid-aqueous equilibria: Scheme to combine first-principles calcu- lations of solids with experimental aqueous states

    Kristin A Persson, Bryn Waldwick, Predrag Lazic, and Gerbrand Ceder. Prediction of solid-aqueous equilibria: Scheme to combine first-principles calcu- lations of solids with experimental aqueous states. Physical Review B—Condensed Matter and Materi- als Physics, 85(23):235438, 2012

    2012

  60. [68]

    James W Johnson, Eric H Oelkers, and Harold C Helgeson. Supcrt92: A software package for calculat- ing the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000 c.Computers & Geo- sciences, 18(7):899–947, 1992

    1992

  61. [69]

    Gpaw: An open python package for electronic struc- ture calculations.The Journal of Chemical Physics, 160(9), 2024

    Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma, Aleksei V Ivanov, Alireza Taghizadeh, An- drew Peterson, Anubhab Haldar, Asmus Ougaard Dohn, Christian Sch¨ afer, Elvar ¨Orn J´ onsson, et al. Gpaw: An open python package for electronic struc- ture calculations.The Jour...

    2024

  62. [70]

    Generalized gradient approximation made sim- ple.Physical review letters, 77(18):3865, 1996

    John P Perdew, Kieron Burke, and Matthias Ernzer- hof. Generalized gradient approximation made sim- ple.Physical review letters, 77(18):3865, 1996

    1996

  63. [71]

    A consistent and accurate ab initio parametrization of density functional dispersion cor- rection (dft-d) for the 94 elements h-pu.The Journal of chemical physics, 132(15), 2010

    Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg. A consistent and accurate ab initio parametrization of density functional dispersion cor- rection (dft-d) for the 94 elements h-pu.The Journal of chemical physics, 132(15), 2010. 15

    2010

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