Pith. sign in

REVIEW 3 major objections 5 minor 72 references

Hydrogen Chemisorption and Current-Induced Spin Polarization on NbP

T0 review · 3 major / 5 minor · reviewed 2026-08-02 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read The paper argues that on NbP(001) hydrogen chemisorption leaves Weyl Fermi arcs intact, barely changes adsorption free energy under spin–orbit coupling, yet transfers spin texture to the adsorbate through the arc channel, yielding a measura

desk verdict Decoupling of adsorption thermodynamics from Fermi-arc electronics on NbP is solidly shown; the quantitative spin moment needs the relaxation-time value and sensitivity before the headline number can be trusted. read the letter →

arxiv 2606.16994 v2 pith:3VRL3ONL submitted 2026-06-15 physics.chem-ph cond-mat.mtrl-sci

Luis Martinez-Gomez , Raphael F. Ribeiro This is my paper · ORCID
classification physics.chem-phcond-mat.mtrl-sci PACS 73.20.At71.70.Ej
keywords WeylsemimetalFermiarcshydrogenchemisorptionspin–orbitcouplingcurrent-inducedspinpolarizationEdelsteineffectNbP(001)adsorptionfreeenergy
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

This paper asks whether the exotic surface states of a Weyl semimetal — the Fermi arcs — actually matter for surface chemistry when hydrogen adsorbs. By comparing identical density-functional calculations with and without spin–orbit coupling on the same NbP(001) surface, it shows that the thermodynamic adsorption descriptor changes only weakly (ΔG_H* ≈ −0.62 to −0.60 eV). Yet the Fermi arcs survive hydrogen coverage and are the dominant Fermi-level hybridization channel for the H 1s orbital. That hybridization transfers spin-textured character to the adsorbate, yielding a finite hydrogen-localized current-induced spin polarization (about 7×10⁻⁶ μB at 10⁵ V/m). The broader point is that topological surface states can be thermodynamically unimportant while being electronically and spintronically decisive.

What carries the argument

The paper's central machinery is the spin–orbit-coupling on/off comparison on one fixed NbP(001) slab, keeping crystal structure, termination, and adsorption site identical while switching between a nodal-line surface-state regime and a Weyl Fermi-arc regime. Within this comparison, three projected observables carry the argument: (1) Wannier-projected surface spectral functions that locate H-derived weight in momentum space; (2) projected crystal-orbital Hamilton population (pCOHP) that separates Fermi-level bonding from integrated bonding; and (3) the adsorbate-projected Kubo–Boltzmann spin response that converts Fermi-arc spin texture into a local current-induced moment on H. The Fermi arc

What would settle it

A spin-resolved photoemission or transport measurement on hydrogen-covered NbP(001) showing that Fermi-arc contours disappear upon adsorption, or a calculation using an independently measured relaxation time that yields an H-projected moment below 10⁻⁷ μB, would contradict the central claim. More directly, if the H-projected spectral function at E_F shows zero weight along the pristine arc contours, the proposed arc–H coupling channel is absent.

Watch

Extended reading notes

Core claim

The central claim is that chemisorbed hydrogen on NbP(001) does not destroy the Weyl Fermi arcs and couples preferentially to them at the Fermi energy. Using Wannier-based surface spectral functions and projected crystal-orbital Hamilton population analysis, the paper finds the arc contours persist after H adsorption, with H(1s) spectral weight appearing exactly on arc regions. Spin–orbit coupling leaves the adsorption free energy essentially unchanged, because the integrated bond strength is built from occupied H–Nb states well below the Fermi level; the arcs contribute little to the total bond energy. But at the Fermi energy, the arcs provide the main spin-textured bonding channel, and a K

Load-bearing premise

The headline value of the current-induced spin polarization scales linearly with a phenomenological relaxation time τ whose value is not stated in the main text, so if τ is chosen ad hoc, the number 7×10⁻⁶ μB is not a parameter-free prediction, though the existence and anisotropy of the response would still hold.

Editorial extensions

If this is right

  • Hydrogen adsorption does not kill Fermi arcs, so Weyl-semimetal surfaces can host chemisorbed species without losing their topological surface electronic structure.
  • On such surfaces, adsorption thermodynamics can be controlled by ordinary bulk and trivial surface states even when topological states dominate Fermi-level hybridization.
  • The H-projected current-induced spin polarization constitutes a chemically resolved, adsorbate-local spin response, suggesting a route to electrically controlled spin at catalytic interfaces.
  • The anisotropy and magnitude of the spin response could be engineered by selecting adsorption sites with stronger H–arc overlap.

Reading between the lines

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

  • If the relaxation-time scaling were fixed by independent experiment, the adsorbate-local Edelstein response could serve as a direct probe of Fermi-arc survival: a sudden drop in H-projected spin accumulation would signal arc disruption by other adsorbates or disorder.
  • The thermodynamic/spin decoupling found here implies that conventional catalytic descriptors such as ΔG_H* miss spin-active functionality; a two-parameter design space — binding energy plus Fermi-level spin coupling — could guide the search for spintronic electrocatalysts.
  • A testable extension is that, across the TaAs family or at lower H coverage, the H-projected moment should scale with the Fermi-arc spectral weight at E_F, a prediction checkable by spin-resolved photoemission and transport.
  • Computing the response at multiple well-defined relaxation times, or extracting τ from measured mobilities, would convert the order-of-magnitude moment into a quantitative, parameter-free prediction.
Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

3 major / 5 minor

Summary. The paper uses DFT and Wannier-based analyses to study hydrogen chemisorption on NbP(001), comparing non-SOC and SOC regimes. It reports adsorption free energies of -0.62 eV (non-SOC) and -0.60 eV (SOC), concluding that SOC leaves the thermodynamic descriptor essentially unchanged. Projected spectral functions and pCOHP analysis are used to argue that H(1s) hybridizes preferentially with the Weyl Fermi arcs at the Fermi level, while the main bonding stabilization occurs in occupied H-Nb states below E_F. Finally, a Kubo-Boltzmann response calculation is used to estimate an H-projected current-induced spin polarization of about 7e-6 mu_B at 10^5 V/m, which the authors interpret as evidence that topological surface states can act as spin-active interfacial channels even when they do not control adsorption thermodynamics.

Significance. If the qualitative claims hold, the paper makes a useful conceptual contribution by separating the thermodynamic role of topological surface states from their Fermi-level spin-active role. The SOC on/off comparison is well designed, and the internal consistency of the main qualitative results (arc persistence, H weight on arcs, bonding below E_F) is credible. The quantitative current-induced moment, however, is not parameter-free: the response is linear in an unspecified relaxation time, so the specific magnitude is not a robust prediction. The paper also depends heavily on an unavailable Supplemental Information for validation, derivations, and sensitivity tests. These issues limit the significance of the quantitative headline but not the qualitative decoupling claim.

major comments (3)
  1. [Sec. II F / Eq. (6)-(8) and Sec. III D] The H-projected current-induced moment (about 7e-6 mu_B) is computed from a Kubo-Boltzmann expression that is linear in a phenomenological relaxation time tau. The main text never states tau, its range, or how it was chosen; the derivation and 'relaxation-time tests' are relegated to the SI, which is not part of the reviewed material. Since Eq. (8) inherits this proportionality, the specific magnitude is not a parameter-free prediction and cannot be reproduced or falsified from the paper alone. The existence and anisotropy of the response may be robust, but Sec. III D should either state tau with justification, provide a sensitivity scan in the main text, or explicitly label the number as illustrative.
  2. [Sec. III A] The claim that SOC leaves adsorption thermodynamics essentially unchanged rests on a 0.01 eV difference in adsorption energy and 0.02 eV in free energy. No convergence checks or error estimates are reported in the main text; ZPE/entropy corrections are deferred to Sec. S2. A 10-20 meV difference is within typical DFT noise for slab calculations (k-point density, smearing, slab thickness, cutoff), so the 'essentially unchanged' conclusion needs a demonstration that the difference is below numerical precision.
  3. [Supplemental Information (general)] Several load-bearing results are accessible only through the SI: Wannier validation, ZPE/entropy corrections, relaxation-time tests, the projected moment tensor, non-SOC spectral functions, and additional pCOHP data. As submitted, the main text makes assertions (e.g., the Fermi-arc-selective H coupling, the anisotropy of the response) that cannot be checked without those materials. The SI should be included with the manuscript, or the main text should summarize the validation and sensitivity data needed to support the central claims.
minor comments (5)
  1. [Sec. III D] The comparison of H-projected, H-covered surface-Nb, and pristine surface-Nb moments (7e-6, 3e-5, and 9e-5 mu_B) would be clearer if the tensor component and field direction were specified; as written, 'the moment' could mean different components of an anisotropic tensor.
  2. [Conclusions] Typo: 'preferrentially' should be 'preferentially'.
  3. [Introduction] Minor formatting: 'dcharacter' and 'd band' should be 'd-character' and 'd-band'.
  4. [References] References [24] and [30] have malformed DOI/URL formatting (the DOI appears embedded in a URL rather than as a standard reference).
  5. [Fig. 3 caption] The caption mentions 'blue contours mark additional surface-state features' and 'gray contours indicate bulk-projected spectral weight' without defining how surface vs bulk classification was performed; please clarify in the main text or caption.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: results are computed from first-principles DFT/Wannier states; the relaxation-time dependence is an external parameter, not a construction-level reduction.

full rationale

The paper's derivation chain is self-contained and non-circular. Adsorption free energies (Eq. 1) are computed from DFT total energies with standard CHE corrections, not fitted to any target observable. The Wannier tight-binding Hamiltonian (Eqs. 2-3) is constructed from DFT via Wannier90 and is used to interpolate band structures and projected spectral functions (Eqs. 4-5); this is an interpolation/analysis, not a prediction of the same quantity used as input. The SOC on/off comparison keeps geometry and all numerical settings fixed, so the small change in ΔG_H* is a computed result, not an assumed one. Fermi-arc identification is supported by computed surface spectral functions and prior independent ARPES/DFT literature (Refs. 22, 64, 72), not by self-citation; the paper contains no self-citations by the authors. The pCOHP analysis (Sec. II E) is a standard Hamiltonian-weighted bonding decomposition; it does not define the conclusion into existence. The current-induced spin polarization (Eqs. 6-8) is a Kubo-Boltzmann linear response expression. It depends on a phenomenological relaxation time τ whose value is deferred to the SI, so the quantitative magnitude of the H-projected moment (7×10^-6 μB) cannot be independently checked from the main text alone. However, this is a parameter-transparency/reproducibility concern, not circularity: τ is an external model parameter, not determined by the target observable, and the existence, anisotropy, and relative ordering of the H vs. surface-Nb responses follow from the computed Hamiltonian and H-projected spectral weight. No fitted input is relabeled as a prediction, and no load-bearing conclusion reduces by definition to its own premise. Therefore the paper warrants a circularity score of 0.

Assumptions & free parameters 1 free parameters · 6 assumptions · 0 invented entities

The central claims rest on standard DFT (PBE) and the computational hydrogen electrode model; the quantitative spin response additionally depends on a phenomenological relaxation time tau. No new entities are postulated.

free parameters (1)
  • Relaxation time tau (carrier scattering time) = Not stated in main text; deferred to SI (relaxation-time tests)
    The Kubo-Boltzmann projected spin response and hence the H-projected moment scale linearly with tau. The headline value 7e-6 Bohr magneton at 10^5 V/m is therefore not parameter-free.
assumptions (6)
  • domain assumption PBE functional adequately describes chemisorption energetics on transition-metal surfaces
    In Sec. II A, PBE is 'selected for its reasonable description of chemisorption energetics on transition-metal surfaces' (Ref [57]).
  • domain assumption Computational hydrogen electrode approximation for DeltaG_H*
    Eq. (1) uses the standard CHE model to convert DFT adsorption energy to free energy.
  • domain assumption Wannier tight-binding Hamiltonian accurately reproduces the DFT bands and projected observables
    Sec. II C states that validation against DFT bands is reported in Sec. S1.2 of the SI (not available here).
  • domain assumption Kubo-Boltzmann linear response with a constant relaxation time describes current-induced spin polarization
    Sec. II F invokes the Kubo-Boltzmann expression with a 'relaxation-time model' described only in the SI.
  • domain assumption Asymmetric 28-bilayer slab with fixed bottom 8 bilayers and 10 Å vacuum represents the semi-infinite NbP(001) surface
    Sec. II A describes the slab; convergence with respect to thickness/vacuum is not shown in the main text.
  • domain assumption The Nb-Nb bridge site is the most stable H adsorption geometry at 1 ML coverage
    Sec. II A states the bridge site is 'consistent with previous simulations for NbP' (Ref [51]) but does not re-benchmark other sites.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Hydrogen Chemisorption and Current-Induced Spin Polarization on NbP." pith.science (2026). https://pith.science/paper/3VRL3ONL

@misc{pith2026260616994,
  author       = {Pith},
  title        = {Pith review of: Hydrogen Chemisorption and Current-Induced Spin Polarization on NbP},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/3VRL3ONL}},
  note         = {Machine review of arXiv:2606.16994}
}
read the original abstract

Topological semimetals have been proposed as electrocatalytic platforms because their surface states can connect adsorbate bonding with interfacial charge and spin responses. Here we investigate hydrogen chemisorption on NbP(001) using density functional theory and Wannier-based analyses of surface spectra, chemical bonding, and current-induced spin polarization. Comparing calculations with and without spin--orbit coupling allows us to examine nodal-line-derived surface states and Weyl Fermi arcs on the same surface. Spin--orbit coupling leaves the adsorption thermodynamics essentially unchanged but reorganizes how hydrogen bonds with the Nb- and P-derived surface orbitals. The characteristic Fermi-arc branches persist after adsorption, with H-derived spectral weight appearing within the same near-Fermi-level surface manifold. Together, these results show that chemisorbed hydrogen participates in the spin-textured surface electronic response. The accompanying adsorbate-local current-induced spin polarization points toward opportunities to connect surface chemistry with electrically controlled spin phenomena in topological semimetals.

Figures

Figures reproduced from arXiv: 2606.16994 by the authors.

Figure 1
Figure 1. FIG. 1. (a) Conventional NbP unit cell. (b) Primitive Bril [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. Representative SOC projected band structure for [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. SOC surface spectral functions at [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figures from the paper (1 more)
Figure 4
Figure 4. Figure 4: FIG. 4. pCOHP mechanism. Left [PITH_FULL_IMAGE:figures/full_fig_p006_4.png]

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

72 extracted references · 1 canonical work pages

  1. [1]

    Yan and C

    B. Yan and C. Felser, Topological materials: Weyl semimetals, Annual Review of Condensed Matter Physics 8, 337 (2017)

    2017

  2. [2]

    Murakami, Phase transition between the quantum spin hall and insulator phases in 3d: emergence of a topologi- cal gapless phase, New Journal of Physics9, 356 (2007)

    S. Murakami, Phase transition between the quantum spin hall and insulator phases in 3d: emergence of a topologi- cal gapless phase, New Journal of Physics9, 356 (2007)

    2007

  3. [3]

    X. Wan, A. M. Turner, A. Vishwanath, and S. Y. Savrasov, Topological semimetal and fermi-arc surface states in the electronic structure of pyrochlore iridates, Physical Review B—Condensed Matter and Materials Physics83, 205101 (2011)

    2011

  4. [4]

    Weylet al., Electron and gravitation, z

    H. Weylet al., Electron and gravitation, z. Phys56, 330 (1929)

    1929

  5. [5]

    H. Weng, C. Fang, Z. Fang, B. A. Bernevig, and X. Dai, Weyl semimetal phase in noncentrosymmetric transition- metal monophosphides, Physical Review X5, 011029 (2015)

    2015

  6. [6]

    H. B. Nielsen and M. Ninomiya, The adler-bell-jackiw anomaly and weyl fermions in a crystal, Physics Letters B130, 389 (1983)

    1983

  7. [7]

    Ruan, S.-K

    J. Ruan, S.-K. Jian, H. Yao, H. Zhang, S.-C. Zhang, and D. Xing, Symmetry-protected ideal weyl semimetal in hgte-class materials, Nature communications7, 11136 (2016)

    2016

  8. [8]

    Jia, S.-Y

    S. Jia, S.-Y. Xu, and M. Z. Hasan, Weyl semimetals, fermi arcs and chiral anomalies, Nature materials15, 1140 (2016)

    2016

Show all 72 references
  1. [9]

    S.-Y. Xu, I. Belopolski, N. Alidoust, M. Neupane, G. Bian, C. Zhang, R. Sankar, G. Chang, Z. Yuan, C.-C. Lee,et al., Discovery of a weyl fermion semimetal and topological fermi arcs, Science349, 613 (2015)

    2015

  2. [10]

    B. Lv, H. Weng, B. Fu, X. P. Wang, H. Miao, J. Ma, P. Richard, X. Huang, L. Zhao, G. Chen,et al., Experi- mental discovery of weyl semimetal taas, Physical Review X5, 031013 (2015)

    2015

  3. [11]

    L. Yang, Z. Liu, Y. Sun, H. Peng, H. Yang, T. Zhang, B. Zhou, Y. Zhang, Y. Guo, M. Rahn,et al., Weyl semimetal phase in the non-centrosymmetric compound 7 taas, Nature physics11, 728 (2015)

    2015

  4. [12]

    B. Lv, N. Xu, H. Weng, J. Ma, P. Richard, X. Huang, L. Zhao, G. Chen, C. Matt, F. Bisti,et al., Observation of weyl nodes in taas, Nature Physics11, 724 (2015)

    2015

  5. [13]

    V. S. Asadchy, C. Guo, B. Zhao, and S. Fan, Sub- wavelength passive optical isolators using photonic struc- tures based on weyl semimetals, Advanced Optical Ma- terials8, 2000100 (2020)

    2020

  6. [14]

    C. A. Garcia, J. Coulter, and P. Narang, Optoelectronic response of the type-i weyl semimetals taas and nbas from first principles, Physical Review Research2, 013073 (2020)

    2020

  7. [15]

    Wang and J

    H. Wang and J. Wang, Electron transport in dirac and weyl semimetals, Chinese Physics B27, 107402 (2018)

    2018

  8. [16]

    D. E. Kharzeev and H.-U. Yee, Anomaly induced chiral magnetic current in a weyl semimetal: Chiral electron- ics, Physical Review B—Condensed Matter and Materi- als Physics88, 115119 (2013)

    2013

  9. [17]

    Lundgren, P

    R. Lundgren, P. Laurell, and G. A. Fiete, Thermoelectric properties of weyl and dirac semimetals, Physical Review B90, 165115 (2014)

    2014

  10. [18]

    Shekhar, A

    C. Shekhar, A. K. Nayak, Y. Sun, M. Schmidt, M. Nick- las, I. Leermakers, U. Zeitler, Y. Skourski, J. Wosnitza, Z. Liu,et al., Extremely large magnetoresistance and ul- trahigh mobility in the topological weyl semimetal can- didate nbp, Nature Physics11, 645 (2015)

    2015

  11. [19]

    Hosur, S

    P. Hosur, S. Parameswaran, and A. Vishwanath, Charge transport in weyl semimetals, Physical review letters 108, 046602 (2012)

    2012

  12. [20]

    Zhang, Z

    C. Zhang, Z. Ni, J. Zhang, X. Yuan, Y. Liu, Y. Zou, Z. Liao, Y. Du, A. Narayan, H. Zhang,et al., Ultrahigh conductivity in weyl semimetal nbas nanobelts, Nature materials18, 482 (2019)

    2019

  13. [21]

    Zhang, Z

    C.-L. Zhang, Z. Yuan, Q.-D. Jiang, B. Tong, C. Zhang, X. Xie, and S. Jia, Electron scattering in tantalum monoarsenide, Physical Review B95, 085202 (2017)

    2017

  14. [22]

    Sun, S.-C

    Y. Sun, S.-C. Wu, and B. Yan, Topological surface states and fermi arcs of the noncentrosymmetric weyl semimet- als taas, tap, nbas, and nbp, Physical Review B92, 115428 (2015)

    2015

  15. [23]

    S.-Y. Xu, I. Belopolski, D. S. Sanchez, M. Neupane, G. Chang, K. Yaji, Z. Yuan, C. Zhang, K. Kuroda, G. Bian,et al., Spin polarization and texture of the fermi arcs in the weyl fermion semimetal taas, Physical review letters116, 096801 (2016)

    2016

  16. [24]

    Y. Sun, Y. Zhang, C. Felser, and B. Yan, Strong intrinsic spin hall effect in the taas family of weyl semimetals, Physical Review Letters117, 10.1103/Phys- RevLett.117.146403 (2016)

    2016 doi

  17. [25]

    Q. Bian, S. Li, A. Luo, Z. Zhang, J. Hu, Y. Zhu, Z. Shao, H. Sun, Z. Cheng, Z. Mao,et al., Visualizing discrete fermi surfaces and possible nodal-line to weyl state evo- lution in zrsite, npj Quantum Materials7, 55 (2022)

    2022

  18. [26]

    Feng, Y.-H

    B. Feng, Y.-H. Chan, Y. Feng, R.-Y. Liu, M.-Y. Chou, K. Kuroda, K. Yaji, A. Harasawa, P. Moras, A. Bari- nov,et al., Spin texture in type-ii weyl semimetal wte 2, Physical Review B94, 195134 (2016)

    2016

  19. [27]

    Hirayama, R

    M. Hirayama, R. Okugawa, S. Ishibashi, S. Murakami, and T. Miyake, Weyl node and spin texture in trigo- nal tellurium and selenium, Physical review letters114, 206401 (2015)

    2015

  20. [28]

    Araki, Magnetic textures and dynamics in mag- netic weyl semimetals, Annalen der Physik532, 1900287 (2020)

    Y. Araki, Magnetic textures and dynamics in mag- netic weyl semimetals, Annalen der Physik532, 1900287 (2020)

    2020

  21. [29]

    Lee, S.-Y

    C.-C. Lee, S.-Y. Xu, S.-M. Huang, D. S. Sanchez, I. Be- lopolski, G. Chang, G. Bian, N. Alidoust, H. Zheng, M. Neupane,et al., Fermi surface interconnectivity and topology in weyl fermion semimetals taas, tap, nbas, and nbp, Physical Review B92, 235104 (2015)

    2015

  22. [30]

    R. Yu, H. Weng, Z. Fang, X. Dai, and X. Hu, Topo- logical node-line semimetal and dirac semimetal state in antiperovskite cu3pdn, Physical Review Letters115, 10.1103/PhysRevLett.115.036807 (2015)

    2015 doi

  23. [31]

    Hammer and J

    B. Hammer and J. K. Nørskov, Theoretical surface sci- ence and catalysis—calculations and concepts, inAd- vances in catalysis, Vol. 45 (Elsevier, 2000) pp. 71–129

    2000

  24. [32]

    Bhattacharjee, U

    S. Bhattacharjee, U. V. Waghmare, and S.-C. Lee, An improved d-band model of the catalytic activity of mag- netic transition metal surfaces, Scientific reports6, 35916 (2016)

    2016

  25. [33]

    J. Wang, Z. Hou, X. Liu, S. Wang, S. Yao, Y. Yao, D. Wang, X. Gao, H. Zhang, Z. Tang,et al., Boosted sodium ion storage performance in mno2: understanding the bond angle-mediated orbital overlap in mno6 units for fast charge transfer, Journal of Energy Chemistry87, 295 (2023)

    2023

  26. [34]

    G. Weng, W. Laderer, and A. N. Alexandrova, Un- derstanding the adiabatic evolution of surface states in tetradymite topological insulators under electrochemical conditions, The Journal of Physical Chemistry Letters 15, 2732 (2024)

    2024

  27. [35]

    J. Li, J. Wu, S.-w. Park, M. Sasase, T.-N. Ye, Y. Lu, M. Miyazaki, T. Yokoyama, T. Tada, M. Kitano,et al., Topological insulator as an efficient catalyst for oxidative carbonylation of amines, Science Advances9, eadh9104 (2023)

    2023

  28. [36]

    M. Su, Y. Zhang, G. Liu, H. Jiang, Y. Lin, Y. Ding, Q. Wu, W. Wei, X. Wang, T. Wu,et al., Optimizing sur- face state electrons of topological semi-metal by atomic doping for enhanced hydrogen evolution reaction, Small 20, 2403710 (2024)

    2024

  29. [37]

    Zhang, L

    X. Zhang, L. Wang, M. Li, W. Meng, Y. Liu, X. Dai, G. Liu, Y. Gu, J. Liu, and L. Kou, Topological surface state: Universal catalytic descriptor in topological catal- ysis, Materials Today67, 23 (2023)

    2023

  30. [38]

    Johansson, Theory of spin and orbital edelstein effects, Journal of Physics: Condensed Matter36, 423002 (2024)

    A. Johansson, Theory of spin and orbital edelstein effects, Journal of Physics: Condensed Matter36, 423002 (2024)

    2024

  31. [39]

    Aronov and Y

    A. Aronov and Y. B. Lyanda-Geller, Nuclear electric res- onance and orientation of carrier spins by an electric field, Soviet Journal of Experimental and Theoretical Physics Letters50, 431 (1989)

    1989

  32. [40]

    M. I. Dyakonov and V. Perel, Current-induced spin ori- entation of electrons in semiconductors, Physics Letters A35, 459 (1971)

    1971

  33. [41]

    V. M. Edelstein, Spin polarization of conduction elec- trons induced by electric current in two-dimensional asymmetric electron systems, Solid State Communica- tions73, 233 (1990)

    1990

  34. [42]

    Johansson, J

    A. Johansson, J. Henk, and I. Mertig, Edelstein effect in weyl semimetals, Physical Review B97, 085417 (2018)

    2018

  35. [43]

    Johansson, J

    A. Johansson, J. Henk, and I. Mertig, Theoretical aspects of the edelstein effect for anisotropic two-dimensional electron gas and topological insulators, Physical Review B93, 195440 (2016)

    2016

  36. [44]

    Parsons, The rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen, Transactions of the Faraday Society54, 1053 (1958)

    R. Parsons, The rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen, Transactions of the Faraday Society54, 1053 (1958)

    1958

  37. [45]

    Trasatti, Work function, electronegativity, and elec- 8 trochemical behaviour of metals: Iii

    S. Trasatti, Work function, electronegativity, and elec- 8 trochemical behaviour of metals: Iii. electrolytic hydro- gen evolution in acid solutions, Journal of Electroanalyt- ical Chemistry and Interfacial Electrochemistry39, 163 (1972)

    1972

  38. [46]

    electrochemical

    S. Trasatti, Work function, electronegativity, and elec- trochemical behaviour of metals: Ii. potentials of zero charge and “electrochemical” work functions, Journal of Electroanalytical Chemistry and Interfacial Electrochem- istry33, 351 (1971)

    1971

  39. [47]

    A. R. Zeradjanin, J.-P. Grote, G. Polymeros, and K. J. Mayrhofer, A critical review on hydrogen evolution elec- trocatalysis: Re-exploring the volcano-relationship, Elec- troanalysis28, 2256 (2016)

    2016

  40. [48]

    D. Wu, K. Kusada, T. Yamamoto, T. Toriyama, S. Mat- sumura, I. Gueye, O. Seo, J. Kim, S. Hiroi, O. Sakata, et al., On the electronic structure and hydrogen evolution reaction activity of platinum group metal-based high- entropy-alloy nanoparticles, Chemical science11, 12731 (2020)

    2020

  41. [49]

    Sarkar and S

    S. Sarkar and S. C. Peter, An overview on pd-based elec- trocatalysts for the hydrogen evolution reaction, Inor- ganic Chemistry Frontiers5, 2060 (2018)

  42. [50]

    J. N. Hansen, H. Prats, K. K. Toudahl, N. Mørch Secher, K. Chan, J. Kibsgaard, and I. Chorkendorff, Is there any- thing better than pt for her?, ACS energy letters6, 1175 (2021)

    2021

  43. [51]

    C. R. Rajamathi, U. Gupta, N. Kumar, H. Yang, Y. Sun, V. S¨ uß, C. Shekhar, M. Schmidt, H. Blumtritt, P. Werner,et al., Weyl semimetals as hydrogen evolution catalysts, Advanced Materials29, 1606202 (2017)

    2017

  44. [52]

    M. Li, X. Zhang, C. Chen, and L. Kou, Topological catal- ysis driven by symmetry-protected surface states, Nano Letters (2026)

    2026

  45. [53]

    Kresse and J

    G. Kresse and J. Furthm¨ uller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physical review B54, 11169 (1996)

    1996

  46. [54]

    Kresse and J

    G. Kresse and J. Furthm¨ uller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational materials science 6, 15 (1996)

    1996

  47. [55]

    J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Physical review let- ters77, 3865 (1996)

    1996

  48. [56]

    Hobbs, G

    D. Hobbs, G. Kresse, and J. Hafner, Fully unconstrained noncollinear magnetism within the projector augmented- wave method, Physical Review B62, 11556 (2000)

    2000

  49. [57]

    R. B. Araujo, G. L. Rodrigues, E. C. Dos Santos, and L. G. Pettersson, Adsorption energies on transition metal surfaces: towards an accurate and balanced description, Nature Communications13, 6853 (2022)

    2022

  50. [58]

    J. E. Peralta, G. E. Scuseria, and M. J. Frisch, Non- collinear magnetism in density functional calculations, Physical Review B—Condensed Matter and Materials Physics75, 125119 (2007)

    2007

  51. [59]

    Kubler, K.-H

    J. Kubler, K.-H. Hock, J. Sticht, and A. Williams, Den- sity functional theory of non-collinear magnetism, Jour- nal of Physics F: Metal Physics18, 469 (1988)

    1988

  52. [60]

    H. J. Monkhorst and J. D. Pack, Special points for brillouin-zone integrations, Physical review B13, 5188 (1976)

    1976

  53. [61]

    temperature

    M. J. Mehl, Occupation-number broadening schemes: Choice of “temperature”, Physical Review B61, 1654 (2000)

    2000

  54. [62]

    A. E. Mattsson, P. A. Schultz, M. P. Desjarlais, T. R. Mattsson, and K. Leung, Designing meaningful density functional theory calculations in materials science—a primer, Modelling and Simulation in Materials Science and Engineering13, R1 (2005)

    2005

  55. [63]

    J. Xu, M. Greenblatt, T. Emge, P. H¨ ohn, T. Hughbanks, and Y. Tian, Crystal structure, electrical transport, and magnetic properties of niobium monophosphide, Inor- ganic chemistry35, 845 (1996)

    1996

  56. [64]

    Souma, Z

    S. Souma, Z. Wang, H. Kotaka, T. Sato, K. Nakayama, Y. Tanaka, H. Kimizuka, T. Takahashi, K. Yamauchi, T. Oguchi,et al., Direct observation of nonequivalent fermi-arc states of opposite surfaces in the noncentrosym- metric weyl semimetal nbp, Physical Review B93, 161112 (2016)

    2016

  57. [65]

    A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, An updated version of wannier90: A tool for obtaining maximally-localised wannier functions, Computer Physics Communications 185, 2309 (2014)

    2014

  58. [66]

    Marzari, A

    N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Maximally localized wannier functions: Theory and applications, Reviews of Modern Physics84, 1419 (2012)

    2012

  59. [67]

    Dronskowski and P

    R. Dronskowski and P. E. Bloechl, Crystal orbital hamil- ton populations (cohp): energy-resolved visualization of chemical bonding in solids based on density-functional calculations, The Journal of Physical Chemistry97, 8617 (1993)

    1993

  60. [68]

    V. L. Deringer, A. L. Tchougr´ eeff, and R. Dronskowski, Crystal orbital hamilton population (cohp) analysis as projected from plane-wave basis sets, The journal of physical chemistry A115, 5461 (2011)

    2011

  61. [69]

    Maintz, V

    S. Maintz, V. L. Deringer, A. L. Tchougr´ eeff, and R. Dronskowski, Analytic projection from plane-wave and paw wavefunctions and application to chemical- bonding analysis in solids, Journal of computational chemistry34, 2557 (2013)

    2013

  62. [70]

    W. T. Laderer, X. Jiang, V. Vlcek, H. W. Morgan, and A. N. Alexandrova, Topological perturbation to a stan- dard dehydrogenation catalyst, pt 3 sn, Chemical science 16, 13704 (2025)

    2025

  63. [71]

    Weng and A

    G. Weng and A. N. Alexandrova, Unraveling the surface termination and evolution of surface states for electro- catalyst ptsn4 in alkaline her, ACS Catalysis15, 10448 (2025)

    2025

  64. [72]

    Belopolski, S.-Y

    I. Belopolski, S.-Y. Xu, D. S. Sanchez, G. Chang, C. Guo, M. Neupane, H. Zheng, C.-C. Lee, S.-M. Huang, G. Bian, et al., Criteria for directly detecting topological fermi arcs in weyl semimetals, Physical review letters116, 066802 (2016)

    2016

Pith tools

Reviewed August 2, 2026 · model on record in the stance chip above.