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REVIEW 4 major objections 6 minor 63 references

Athos-Graphene: Computational Discovery of an Art-Inspired 2D Carbon Anode for Lithium-Ion Batteries

T0 review · 4 major / 6 minor · reviewed 2026-08-15 · deepseek-v4-flash

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Pith's one-line read New 2D carbon allotrope predicted to store lithium at 836 mAh/g

desk verdict New 4-5-12 ring carbon allotrope with a standard DFT stability workup, but the headline OCV and capacity numbers contradict the paper's own equations. read the letter →

arxiv 2505.04810 v1 pith:G6FMUJQE submitted 2025-05-07 cond-mat.mtrl-sci cond-mat.mes-hall

Kleuton A. L. Lima , José A. S. Laranjeira , Nicolas F. Martins , Julio R. Sambrano , Alexandre C. Diasc , Douglas S. Galvão , Luiz A. Ribeiro Junior This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.mes-hall
keywords Athos-Graphene2Dcarbonallotropelithium-ionbatteryanodedensityfunctionaltheorytheoreticalcapacitylithiumdiffusionopen-circuitvoltagephononstability
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 proposes a new two-dimensional carbon allotrope, Athos-Graphene, built from four-, five-, and twelve-membered rings in an orthorhombic lattice inspired by geometric tile patterns. The authors argue, from density functional theory, that AG is thermodynamically, dynamically, and thermally stable, with no imaginary phonons, a cohesive energy of -7.96 eV/atom, and structural integrity after 5 ps at 1000 K, and that it is metallic with anisotropic mechanical and optical responses. The central battery claim is that AG would serve as a high-performance lithium-ion anode: a theoretical capacity of 836.78 mAh/g, an average open-circuit voltage of 0.54 V, and lithium diffusion barriers as low as 0.30 eV in-plane and 0.66 eV between layers. If correct, this gives materials designers a new porous carbon framework whose ring diversity and synthesis-friendly molecular motif could be tuned for energy storage.

What carries the argument

The central object is the AG atomic structure itself: an orthorhombic unit cell of 12 sp2-carbon atoms (a = 6.62 Å, b = 5.72 Å) assembling four-, five-, and twelve-membered rings, derived from the dehydrogenated dicyclobuta[de,ij]naphthalene molecular motif. This mixed-ring topology does the work in the paper: the twelve-membered pores give lithium access and storage space, the five-membered rings provide low-barrier hopping sites for Li migration, the four-membered rings create the strained, high-barrier regions, and the delocalized pi-electron network supplies the metallic conductivity needed for an anode. The supporting machinery is a chain of density functional calculations, including phonons via perturbation theory, ab initio molecular dynamics at 1000 K, climbing-image nudged-elastic-band barrier searches, and adsorption/voltage formulas that connect the geometry to stability, transport, and capacity numbers.

What would settle it

Compute the adsorption energy of a 19th Li atom on the fully lithiated AG supercell: if the energy is still negative, then N_max = 18 is not the saturation point and the 836.78 mAh/g figure underestimates the true capacity; alternatively, synthesize AG and measure its lithiation capacity directly.

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Extended reading notes

Core claim

The discovery is a predicted carbon monolayer, Athos-Graphene, whose periodic tiling of 4-, 5-, and 12-membered rings produces a porous, flat, sp2 network with metallic character and promising lithium-storage behavior. Using a generalized-gradient density functional with a semi-empirical dispersion correction, the paper finds strong Li adsorption (from -2.39 to -0.9 eV per Li), a maximum lithiation of 18 Li atoms per supercell, a theoretical capacity of 836.78 mAh/g, and a staircase open-circuit voltage profile averaging 0.54 V that stays positive throughout lithiation. Diffusion calculations identify low-barrier paths across five-membered rings (0.30 and 0.33 eV) and a higher interlayer barrier (0.66 eV) in AA-stacked bilayers, giving room-temperature diffusion coefficients above $10^{-6}$ $cm^{2}$/s. The authors present AG as a candidate anode material that outperforms graphite and graphene in capacity while remaining dynamically, thermally, and mechanically stable.

Load-bearing premise

The 836.78 mAh/g capacity claim assumes that 18 lithium atoms per supercell is the true saturation limit, but the paper never tests a 19th atom and at N = 18 the adsorption energy is still favorable at -0.9 eV.

Editorial extensions

If this is right

  • AG's theoretical capacity of 836.78 mAh/g more than doubles graphite's 372 mAh/g and exceeds graphene's 744 mAh/g, placing it among the best predicted 2D carbon anodes.
  • The average open-circuit voltage of 0.54 V stays positive across the full lithiation range, which would suppress lithium plating and dendrite formation.
  • In-plane diffusion barriers of 0.30 and 0.33 eV and diffusion coefficients above 10^-6 cm^2/s at room temperature promise fast charge and discharge rates.
  • Stability at 1000 K and the absence of imaginary phonon modes suggest AG could withstand both synthesis conditions and elevated operating temperatures.
  • The metallic character and anisotropic optical and mechanical responses open separate applications in nanoelectronics and optics beyond batteries.

Reading between the lines

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

  • The 836.78 mAh/g capacity assumes 18 Li atoms per supercell is the saturation limit, but at N = 18 the adsorption energy is still -0.9 eV; testing a 19th Li atom is the natural next calculation and could move the headline number.
  • If the dicyclobuta[de,ij]naphthalene precursor can be coupled on a surface the way biphenylene networks have been, AG becomes a plausible experimental target, though the paper does not demonstrate a synthesis route.
  • The combination of low voltage, metallic conductivity, and large twelve-membered pores suggests AG could also be screened for sodium or potassium storage, where the larger pores may be an even stronger asset.
  • All quantitative claims come from one density-functional flavor with a dispersion correction, so benchmarking against other electronic-structure methods or synthesized samples would be needed before the exact capacity is treated as a measured value.
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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 manuscript proposes a new 2D carbon allotrope, Athos-Graphene (AG), and characterizes it using DFT-PBE+D2 calculations. The authors report that AG is thermodynamically, dynamically, thermally, and mechanically stable; metallic; optically anisotropic; and promising as a lithium-ion battery anode, with strong Li adsorption (-2.39 to -0.9 eV), a high theoretical capacity of 836.78 mAh/g, a low average open-circuit voltage of 0.54 V, and low Li diffusion barriers (0.30 eV on the surface and 0.66 eV between layers). The central claim is that AG is a high-performance anode material for LIBs.

Significance. If the reported properties were reliable, a new porous 2D carbon allotrope with metallic character and promising Li-storage metrics would be of interest to the computational materials community. The paper provides a standard DFT characterization protocol (phonons, AIMD, elastic constants, band structure, diffusion barriers) and the structural motif is novel. However, several internal numerical contradictions and an unjustified capacity saturation limit fundamentally undermine the anode-performance claims, so the paper in its current form does not make a convincing case for AG as a viable anode material.

major comments (4)
  1. [Section 3.4, Eqs. (2) and (4)] The definitions of E_ads and OCV in Eqs. (2) and (4) imply OCV = -E_ads/e. Since the adsorption energies are reported as -2.39 to -0.9 eV (Fig. 9), the corresponding OCV values must lie between +0.9 V and +2.39 V. The reported average OCV of 0.54 V and the OCV curve in Fig. 10 are therefore mathematically impossible. This contradiction directly invalidates the claim that AG has a low average OCV suitable for LIB anodes.
  2. [Section 3.1 and Abstract] The abstract reports Young's moduli of 585 GPa and 600 GPa along the x- and y-directions and Poisson's ratios of 0.19 and 0.17, whereas the text reports Young's moduli of 324.988 N/m and 120.806 N/m and Poisson's ratios ranging from 0.062 to 0.499. Furthermore, the y-direction modulus of 120.806 N/m is inconsistent with the reported elastic constants (C11=327.402 N/m, C22=169.344 N/m, C12=20.221 N/m), from which the standard orthorhombic formula gives Y_y ≈ 168 N/m. The mechanical property results are thus internally inconsistent and cannot be considered reliable.
  3. [Section 3.4, Eq. (3) and Fig. 9] The theoretical capacity of 836.78 mAh/g is calculated with N_max=18, but the paper never demonstrates that this is the saturation limit. At N=18 the adsorption energy is still -0.9 eV, indicating that additional Li atoms might still bind favorably. Without testing N=19 or higher, the capacity claim rests on an arbitrary cutoff and is not justified.
  4. [Section 3.3, Eq. (1) and Fig. 7] The diffusion coefficients are computed with the Arrhenius relation using an assumed attempt frequency of 10 THz, but the hopping distance L is not provided. Consequently, the reported D > 6×10^-6 cm^2/s cannot be reproduced or verified. The abstract also omits the temperature at which this value is quoted, whereas the text says only 'at room temperature'.
minor comments (6)
  1. [Abstract vs. Section 3.4] The abstract states Li adsorption energies of -2.3 to -1.0 eV, while Section 3.4 reports -2.39 to -0.9 eV; please make these consistent.
  2. [Abstract] The abstract contains a typo 'λ6' that should read '10^-6'.
  3. [Section 3.4] The supercell size used for the Li adsorption and capacity calculations is not defined; the values of N and the resulting capacity depend on this choice, and the calculation is not reproducible without this information.
  4. [Section 2, AIMD] The AIMD simulation is only 5 ps, which is relatively short for establishing thermal stability; longer simulations or multiple trajectories would strengthen this claim.
  5. [Section 3.3, CI-NEB] The CI-NEB calculation details (number of images, force convergence criteria) are not provided, limiting reproducibility.
  6. [Fig. 6(d) caption] The caption refers to the 'bilayer model', but the corresponding text and panel describe a diffusion pathway through a 12-membered ring in the monolayer; the bilayer diffusion is shown in Fig. 8.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: DFT outputs are independent first-principles results; reported OCV/capacity inconsistencies are correctness gaps, not circular reasoning.

full rationale

The derivation chain is not circular. AG's structure, stability, mechanical, electronic, optical, Li-adsorption, diffusion, and OCV properties are all obtained from DFT total-energy and force calculations (CASTEP, PBE-D2) with stated plane-wave cutoff, k-point mesh, and convergence criteria; they are not fitted to experimental data and do not reduce to the paper's conclusions by construction. The capacity in Eq. (3) is arithmetic once N_max is chosen, and the choice N_max=18 ('Based on the maximum lithiation level (N_max=18)') is not demonstrated by testing whether adding a 19th Li is unfavorable; this is an unverified saturation assumption, but it is a modeling gap rather than circular reasoning. More seriously, Eq. (2) and Eq. (4) imply OCV = -E_ads/e, so the reported adsorption-energy range of -2.39 to -0.9 eV (Fig. 9) forces OCV values between +0.9 and +2.39 V, making the reported average OCV of 0.54 V and initial OCV of 1.84 V numerically inconsistent with the paper's own equations and figures. That is an internal numerical contradiction, not a circular derivation. Self-citations (refs. 37, 47, 50, 53) are methodological or comparative and are not load-bearing; no uniqueness theorem or ansatz is imported from prior work to force the central claims. Therefore the circularity score is 0, while the quantitative battery claims carry separate correctness risks.

Assumptions & free parameters 3 free parameters · 6 assumptions · 1 invented entities

The main free parameters are N_max and the Arrhenius prefactor terms (v0 and L). The axioms are standard DFT assumptions, plus the choice of reference for Li energy. No auxiliary entities are introduced beyond the new material itself.

free parameters (3)
  • N_max = 18
    Maximum number of Li atoms per supercell used to compute capacity via Eq. (3). It is the largest configuration tested, not a proven saturation limit.
  • v0 (attempt frequency) = 10 THz
    Assumed in Eq. (1) for diffusion coefficients. No physical justification or sensitivity analysis is provided.
  • Hopping distance L = not specified
    L in Eq. (1) affects the diffusion coefficient magnitude, but the paper does not state the values used for each pathway.
assumptions (6)
  • domain assumption PBE-GGA exchange-correlation functional accurately describes C-C and Li-C interactions
    Used throughout, e.g., Section 2 methodology; no benchmarking against higher-level theory or experiment.
  • domain assumption Grimme D2 correction adequately captures van der Waals interactions
    Section 2; D2 is a simple correction and could introduce errors in adsorption energies and interlayer spacing.
  • domain assumption Isolated Li atom energy is the correct reference for adsorption energies and OCV
    Eqs. (2) and (4) both use isolated Li atom energy; the reported OCV values do not match this reference, suggesting the reference is either wrong or inconsistently applied.
  • domain assumption AIMD at 1000 K for 5 ps is sufficient to demonstrate thermal stability
    Section 3.1; short simulation time may miss slow reconstructions.
  • domain assumption Adsorption locator tool finds the global minimum adsorption sites
    Section 2; if the tool misses sites, the adsorption energies and diffusion barriers could be unrepresentative.
  • domain assumption Arrhenius relation with constant attempt frequency applies to Li diffusion
    Eq. (1); assumes a simple activated process, ignoring possible temperature-dependent prefactors or concerted mechanisms.
invented entities (1)
  • Athos-Graphene (AG)
    purpose: Proposed 2D carbon anode material
    The material is entirely computational; no experimental realization or predicted observable (e.g., simulated XRD pattern) is provided that could independently confirm its existence.

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Cite this review

Pith. "Pith review of Athos-Graphene: Computational Discovery of an Art-Inspired 2D Carbon Anode for Lithium-Ion Batteries." pith.science (2026). https://pith.science/paper/G6FMUJQE

@misc{pith2026250504810,
  author       = {Pith},
  title        = {Pith review of: Athos-Graphene: Computational Discovery of an Art-Inspired 2D Carbon Anode for Lithium-Ion Batteries},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/G6FMUJQE}},
  note         = {Machine review of arXiv:2505.04810}
}
read the original abstract

Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphene (AG), a novel 2D carbon allotrope inspired by the geometric patterns of Brazilian artist Athos Bulc\~ao. Designed using density functional theory, AG features a periodic structure with high thermodynamic and thermal stability, as evidenced by a low cohesive energy of -7.96 eV/atom, the absence of imaginary phonon modes, and robust performance in ab initio molecular dynamics simulations up to 1000 K. It exhibits anisotropic mechanical properties, with Young's modulus values of 585 GPa and 600 GPa along the x- and y-directions, and Poisson's ratios of 0.19 and 0.17, respectively. Electronic structure analyses confirm its metallic behavior, while optical studies reveal anisotropic absorption in the visible and UV regions. For lithium-ion storage, Athos-Graphene shows strong Li adsorption (-2.3 to -1.0 eV), a high theoretical capacity of 836.78 mAh/g, and a low average open-circuit voltage of 0.54 V. Lithium diffusion barriers are as low as 0.3 eV on the surface and 0.66 eV between layers, with a high diffusion coefficient greater than 6x10^-6 cm^2/s. These features highlight AG as a promising anode material for high-performance lithium-ion batteries.

Figures

Figures reproduced from arXiv: 2505.04810 by the authors.

Figure 1
Figure 1. Schematic representation of the atomic structure of Athos-Graphene (AG). The highlighted yellow atoms represent the chemical precursor Dicyclobuta[de,ij]naphthalene. The unit cell is highlighted in black, with its related lattice vectors ⃗𝑎 and 𝑏⃗. The right panel illustrates one of the Bulcão’s tiling mosaics, which inspired the AG structure. structural and thermal stability, mechanical behavior, elec￾tronic and op… view at source ↗
Figure 2
Figure 2. (a) AG phonon dispersion along the high-symmetry path Γ–X–K–Y–Γ. (b) Total energy per atom during a 5 ps at 1000 K. The AG unit cell (outlined in black line) consists of 12 carbon atoms and exhibits orthorhombic symmetry within the PMMM (D2 h-1) space group. AG lattice parameters are 𝑎 = 6.62 Å and 𝑏 = 5.72 Å. Bond lengths between first￾neighbor atoms range from 1.38 Å to 1.47 Å, indicative of slightly localized dis… view at source ↗
Figure 3
Figure 3. Polar plots of AG (a) Young’s modulus (𝑌 (𝜃)), (b) shear modulus (𝐺(𝜃)), and (c) Poisson’s ratio (𝜈(𝜃)). The anisotropic profiles reflect the orthorhombic symmetry and the lattice asymmetric ring connectivity. depending on the orientation, reflecting a four-fold symme￾try characteristic of the orthorhombic lattice. This moderate anisotropy in the shear response suggests that the material can accommodate tangential d… view at source ↗
Figures from the paper (6 more)
Figure 4
Figure 4. Figure 4: (a) AG electronic band structure, (b) the corre￾sponding projected density of states (PDOS), and (c) electron localization function (ELF). (d) visualization of the HOCO (red) and LUCO (green). See text for discussions. 𝜋 ∗ bands, arising from the 𝑝𝑧 orbitals, govern th…
Figure 5
Figure 5. Figure 5: AG optical properties for light polarized along the 𝑥-direction (dark green) and 𝑦-direction (light green): (a) absorption coefficient 𝛼, (b) reflectivity 𝑅, and (c) extinction coefficient 𝜂. As shown in [PITH_FULL_IMAGE:figures/full_fig_p005_5.png]
Figure 6
Figure 6. Figure 6: Li-ion diffusion pathways on AG. (a) Top view of monolayer AG showing multiple hopping sites labeled from 𝑎 to 𝑒; (b) the corresponding energy profile for Li-ion migration across hollow sites of the monolayer. (c) Alternative diffusion pathway through a large 12-member…
Figure 7
Figure 7. Figure 7: Temperature-dependent diffusion coefficients (𝐷coeff) for Li-ion migration across different pathways in monolayer and bilayer AG. The dashed line at 300 K refers to the Li-ion diffusion on the graphene surface for comparison. where 𝐸N–Li+AG is the total energy of the A…
Figure 8
Figure 8. Figure 8: Interlayer Li-ion diffusion in AA-stacked bilayer AG. (a) Li migration path between two adjacent AG layers separated by 3.28 Å. (b) The energy profile along the interlayer diffusion coordinate shows a maximum energy barrier of 0.66 eV at the midpoint [PITH_FULL_IMAGE:…
Figure 9
Figure 9. Figure 9: Adsorption energy as a function of the number of Li adsorbed atoms on AG. combined properties make AG a promising candidate as an anodic material for high-performance lithium-ion batteries. Data access statement Data supporting the results can be accessed by contact￾in…

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Reference graph

Works this paper leans on

63 extracted references · 62 canonical work pages

  1. [1]

    Magicalallotropesofcarbon:prospectsand applications

    Santosh K Tiwari, Vijay Kumar, Andrzej Huczko, R Oraon, A De Adhikari,andGCNayak. Magicalallotropesofcarbon:prospectsand applications. Critical Reviewsin Solid State and Materials Sciences, 41(4):257–317, 2016

    work page 2016

  2. [2]

    The era of carbon allotropes

    Andreas Hirsch. The era of carbon allotropes. Nature materials, 9(11):868–871, 2010

    work page 2010

  3. [3]

    physicastatus solidi(b), 248(8):1879–1883, 2011

    AndreyNEnyashinandAlexanderLIvanovskii.Grapheneallotropes. physicastatus solidi(b), 248(8):1879–1883, 2011

    work page 2011

  4. [4]

    Graphene hybridization for energy storage applications

    Xianglong Li and Linjie Zhi. Graphene hybridization for energy storage applications. Chemical Society Reviews, 47(9):3189–3216, 2018

    work page 2018

  5. [5]

    Graphene and graphene-based materials for energy storage applica- tions

    Jixin Zhu, Dan Yang, Zongyou Yin, Qingyu Yan, and Hua Zhang. Graphene and graphene-based materials for energy storage applica- tions. Small, 10(17):3480–3498, 2014

    work page 2014

  6. [6]

    An overview of graphene in energy production and storage applications

    DaleACBrownson,DimitriosKKampouris,andCraigEBanks. An overview of graphene in energy production and storage applications. Journal of PowerSources, 196(11):4873–4885, 2011

    work page 2011

  7. [7]

    Structural designofgrapheneforuseinelectrochemicalenergystoragedevices

    KunfengChen,ShuyanSong,FeiLiu,andDongfengXue. Structural designofgrapheneforuseinelectrochemicalenergystoragedevices. Chemical SocietyReviews, 44(17):6230–6257, 2015

    work page 2015

  8. [8]

    From graphite to porous graphene-like nanosheets for high rate lithium-ion batteries.Nano Research, 8:2998–3010, 2015

    Dongdong Zhao, Lei Wang, Peng Yu, Lu Zhao, Chungui Tian, Wei Zhou, Lei Zhang, and Honggang Fu. From graphite to porous graphene-like nanosheets for high rate lithium-ion batteries.Nano Research, 8:2998–3010, 2015

    work page 2015

Show all 63 references
  1. [9]

    Porous graphene for high capacity lithium ion battery anode material.Applied Surface Science, 363:318–322, 2016

    Yusheng Wang, Qiaoli Zhang, Min Jia, Dapeng Yang, Jianjun Wang, Meng Li, Jing Zhang, Qiang Sun, and Yu Jia. Porous graphene for high capacity lithium ion battery anode material.Applied Surface Science, 363:318–322, 2016

    2016

  2. [10]

    Advancedmaterials,26(6):849–864, 2014

    Sheng Han, Dongqing Wu, Shuang Li, Fan Zhang, and Xinliang Feng.Porousgraphenematerialsforadvancedelectrochemicalenergy storageandconversiondevices. Advancedmaterials,26(6):849–864, 2014

    2014

  3. [11]

    Porous graphene: Properties, preparation, and potential appli- cations

    PengTao Xu, JiXiang Yang, KeSai Wang, Zhen Zhou, and PanWen Shen. Porous graphene: Properties, preparation, and potential appli- cations. Chinesescience bulletin, 57:2948–2955, 2012

    2012

  4. [12]

    Porous graphene prepared from anthracite as high performance anode ma- terials for lithium-ion battery applications

    Baolin Xing, Huihui Zeng, Guangxu Huang, Chuanxiang Zhang, Ruifu Yuan, Yijun Cao, Zhengfei Chen, and Jianglong Yu. Porous graphene prepared from anthracite as high performance anode ma- terials for lithium-ion battery applications. Journal of Alloys and Compounds, 779:202–211, 2019

    2019

  5. [13]

    Recent advances ofporousgraphene:synthesis,functionalization,andelectrochemical applications

    Yuanyuan Zhang, Qijin Wan, and Nianjun Yang. Recent advances ofporousgraphene:synthesis,functionalization,andelectrochemical applications. Small, 15(48):1903780, 2019

    2019

  6. [14]

    Emergingpropertiesofcarbonbased 2dmaterialbeyondgraphene

    Susmita Jana, Arka Bandyopadhyay, Sujoy Datta, Debaprem Bhat- tacharya,andDebnarayanJana. Emergingpropertiesofcarbonbased 2dmaterialbeyondgraphene. JournalofPhysics:CondensedMatter, 34(5):053001, 2021

    2021

  7. [15]

    Creation of graphene allotropes using patterned defects.Carbon, 47(9):2226–2232, 2009

    Mark T Lusk and LD Carr. Creation of graphene allotropes using patterned defects.Carbon, 47(9):2226–2232, 2009

    2009

  8. [16]

    The art of designing carbon allotropes

    Run-Sen Zhang and Jin-Wu Jiang. The art of designing carbon allotropes. FrontiersofPhysics, 14:1–17, 2019

    2019

  9. [17]

    Carbon allotropes as anode ma- terial for lithium-ion batteries

    A Rajkamal and Ranjit Thapa. Carbon allotropes as anode ma- terial for lithium-ion batteries. Advanced Materials Technologies, 4(10):1900307, 2019

    2019

  10. [18]

    Nanostructured anode materials for lithium-ion batteries: prin- ciple, recent progress and future perspectives.Journal of Materials Chemistry A, 5(37):19521–19540, 2017

    WenQi,JosephGShapter,QianWu,TingYin,GuoGao,andDaxiang Cui. Nanostructured anode materials for lithium-ion batteries: prin- ciple, recent progress and future perspectives.Journal of Materials Chemistry A, 5(37):19521–19540, 2017

    2017

  11. [19]

    Nanostructured anode materials for lithium ion batteries: progress, challenge and perspective

    Nasir Mahmood, Tianyu Tang, and Yanglong Hou. Nanostructured anode materials for lithium ion batteries: progress, challenge and perspective. AdvancedEnergyMaterials, 6(17):1600374, 2016

    2016

  12. [20]

    Multilayer graphynes for lithium ion battery anode

    Ho Jun Hwang, Jahyun Koo, Minwoo Park, Noejung Park, Yongkyung Kwon, and Hoonkyung Lee. Multilayer graphynes for lithium ion battery anode. The Journal of Physical Chemistry C, 117(14):6919–6923, 2013

    2013

  13. [21]

    Graphdiyneasahigh- capacitylithiumionbatteryanodematerial

    Byungryul Jang, Jahyun Koo, Minwoo Park, Hosik Lee, Jaewook Nam,YongkyungKwon,andHoonkyungLee. Graphdiyneasahigh- capacitylithiumionbatteryanodematerial. AppliedPhysicsLetters, 103(26), 2013

    2013

  14. [22]

    Hierarchically porous graphene as a lithium–air battery electrode

    Jie Xiao, Donghai Mei, Xiaolin Li, Wu Xu, Deyu Wang, Gordon L Graff, Wendy D Bennett, Zimin Nie, Laxmikant V Saraf, Ilhan A Aksay, et al. Hierarchically porous graphene as a lithium–air battery electrode. Nanoletters, 11(11):5071–5078, 2011

    2011

  15. [23]

    Dicyclobuta [de, ij] naphthalene and dicyclopenta [cd, gh] pentalene: A theoretical study

    Maximilian Macaluso, Carol A Parish, Roald Hoffmann, and Lawrence T Scott. Dicyclobuta [de, ij] naphthalene and dicyclopenta [cd, gh] pentalene: A theoretical study. The Journal of Organic Chemistry, 69(23):8093–8100, 2004

    2004

  16. [24]

    Azulejonaarquiteturabrasileira:ospainéis de athos bulcão.São Paulo: Dissertação (Mestrado em Arquitetura), UniversidadedeSão Paulo–USP, 2006

    IngridMouraWanderley. Azulejonaarquiteturabrasileira:ospainéis de athos bulcão.São Paulo: Dissertação (Mestrado em Arquitetura), UniversidadedeSão Paulo–USP, 2006

    2006

  17. [25]

    Penta-graphene: A new car- bon allotrope

    Shunhong Zhang, Jian Zhou, Qian Wang, Xiaoshuang Chen, Yoshiyuki Kawazoe, and Puru Jena. Penta-graphene: A new car- bon allotrope. Proceedings of the National Academy of Sciences, 112(8):2372–2377, 2015

    2015

  18. [26]

    First principles methods using castep

    Stewart J Clark, Matthew D Segall, Chris J Pickard, Phil J Hasnip, Matt IJ Probert, Keith Refson, and Mike C Payne. First principles methods using castep. Zeitschrift für kristallographie-crystalline materials, 220(5-6):567–570, 2005

    2005

  19. [27]

    John P Perdew, Kieron Burke, and Matthias Ernzerhof. General- ized gradient approximation made simple.Physical review letters, Lima et al.: Preprint submitted to Elsevier Page 9 of 10 Athos-Graphene a new 2D Carbon Allotrope 77:3865, 1996

    1996

  20. [28]

    Semiempirical gga-type density functional con- structed with a long-range dispersion correction

    Stefan Grimme. Semiempirical gga-type density functional con- structed with a long-range dispersion correction. Journal of computational chemistry, 27(15):1787–1799, 2006

    2006

  21. [29]

    Phonons and related crystal properties from density-functional perturbation theory.Reviewsof modern Physics, 73(2):515, 2001

    Stefano Baroni, Stefano De Gironcoli, Andrea Dal Corso, and Paolo Giannozzi. Phonons and related crystal properties from density-functional perturbation theory.Reviewsof modern Physics, 73(2):515, 2001

    2001

  22. [30]

    A unified formulation of the constant temperature molecular dynamics methods

    Shuichi Nosé. A unified formulation of the constant temperature molecular dynamics methods. The Journal of chemical physics, 81:511–519, 1984

    1984

  23. [31]

    Equation of state calculations by fast computing machines

    NicholasMetropolis,AriannaWRosenbluth,MarshallNRosenbluth, Augusta H Teller, and Edward Teller. Equation of state calculations by fast computing machines. The journal of chemical physics, 21(6):1087–1092, 1953

    1953

  24. [32]

    Optimiza- tion by simulated annealing.science, 220(4598):671–680, 1983

    ScottKirkpatrick,CDanielGelattJr,andMarioPVecchi. Optimiza- tion by simulated annealing.science, 220(4598):671–680, 1983

    1983

  25. [33]

    Thermodynamical approach to the traveling salesman problem: An efficient simulation algorithm

    Vladimír Čern `y. Thermodynamical approach to the traveling salesman problem: An efficient simulation algorithm. Journal of optimizationtheory and applications, 45:41–51, 1985

    1985

  26. [34]

    A precon- ditioning scheme for minimum energy path finding methods.The Journal of Chemical Physics, 150(9):094109, 2019

    Stela Makri, Christoph Ortner, and James R Kermode. A precon- ditioning scheme for minimum energy path finding methods.The Journal of Chemical Physics, 150(9):094109, 2019

    2019

  27. [35]

    Two-point step size gradient methods.IMAjournal ofnumerical analysis, 8(1):141–148, 1988

    Jonathan Barzilai and Jonathan M Borwein. Two-point step size gradient methods.IMAjournal ofnumerical analysis, 8(1):141–148, 1988

    1988

  28. [36]

    Structural relaxation made simple.Physicalreview letters, 97(17):170201, 2006

    Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, and Peter Gumbsch. Structural relaxation made simple.Physicalreview letters, 97(17):170201, 2006

    2006

  29. [37]

    A novel and promising penta-octa-based silicon carbide semiconductor

    José AS Laranjeira, Nicolas F Martins, Pablo A Denis, and Julio R Sambrano. A novel and promising penta-octa-based silicon carbide semiconductor. FlatChem, 46:100691, 2024

    2024

  30. [38]

    Zhenhai Wang, Xiang-Feng Zhou, Xiaoming Zhang, Qiang Zhu, HuafengDong,MingwenZhao,andArtemROganov.Phagraphene:a low-energygrapheneallotropecomposedof5–6–7carbonringswith distorted dirac cones.Nanoletters, 15(9):6182–6186, 2015

    2015

  31. [39]

    Popgraphene: a new 2d planar carbon allotrope composed of 5–8–5 carbon rings for high-performance lithium-ion battery anodes from bottom-up programming

    Shuaiwei Wang, Baocheng Yang, Houyang Chen, and Eli Rucken- stein. Popgraphene: a new 2d planar carbon allotrope composed of 5–8–5 carbon rings for high-performance lithium-ion battery anodes from bottom-up programming. Journal of Materials Chemistry A, 6(16):6815–6821, 2018

    2018

  32. [40]

    Biphenylene network: A nonben- zenoid carbon allotrope.Science, 372(6544):852–856, 2021

    QitangFan,LinghaoYan,MatthiasWTripp,OndřejKrejčí,Stavrina Dimosthenous, Stefan R Kachel, Mengyi Chen, Adam S Foster, Ulrich Koert, Peter Liljeroth, et al. Biphenylene network: A nonben- zenoid carbon allotrope.Science, 372(6544):852–856, 2021

    2021

  33. [41]

    Necessaryandsufficient elastic stability conditions in various crystal systems.Phys

    FélixMouhatandFrançois-XavierCoudert. Necessaryandsufficient elastic stability conditions in various crystal systems.Phys. Rev.B, 90:224104, Dec 2014

    2014

  34. [42]

    Theoreticalinvestigationofmonolayerrhteclsemiconductorsaspho- tocatalysts for water splitting.The Journal of PhysicalChemistry C, 124(1):639–646, 2020

    Yiran Ying, Ke Fan, Sicong Zhu, Xin Luo, and Haitao Huang. Theoreticalinvestigationofmonolayerrhteclsemiconductorsaspho- tocatalysts for water splitting.The Journal of PhysicalChemistry C, 124(1):639–646, 2020

    2020

  35. [43]

    The mechanical properties of three types of carbon al- lotropes

    Junhua Zhao, Ning Wei, Zhezhong Fan, Jin-Wu Jiang, and Timon Rabczuk. The mechanical properties of three types of carbon al- lotropes. Nanotechnology, 24(9):095702, 2013

    2013

  36. [44]

    Optical, electronic properties and anisotropy in mechanical properties of “x” type carbon allotropes

    Jiao Cheng and Qidong Zhang. Optical, electronic properties and anisotropy in mechanical properties of “x” type carbon allotropes. Materials, 13(9):2079, 2020

    2020

  37. [45]

    Structural,electronicand mechanicalpropertiesofall-sp2carbonallotropeswithdensitylower than graphene.Carbon, 159:512–526, 2020

    TommasoMorresi,AndreaPedrielli,SilvioaBeccara,RuggeroGab- brielli,NicolaMPugno,andSimoneTaioli. Structural,electronicand mechanicalpropertiesofall-sp2carbonallotropeswithdensitylower than graphene.Carbon, 159:512–526, 2020

    2020

  38. [46]

    Morphology-controlled tensilemechanicalcharacteristicsingrapheneallotropes

    ChaoSui,YushunZhao,ZhisenZhang,JianyingHe,ZhiliangZhang, XiaodongHe,ChaoWang,andJianyangWu. Morphology-controlled tensilemechanicalcharacteristicsingrapheneallotropes. AcsOmega, 2(7):3977–3988, 2017

    2017

  39. [47]

    A dft study on the me- chanical, electronic, thermodynamic, and optical properties of gan and aln counterparts of biphenylene network

    KA Lopes Lima and LA Ribeiro Junior. A dft study on the me- chanical, electronic, thermodynamic, and optical properties of gan and aln counterparts of biphenylene network. Materials Today Communications, 37:107183, 2023

    2023

  40. [48]

    Edge effects on the characteristics of li diffusion in graphene.Nano letters, 10(8):2838– 2842, 2010

    Chananate Uthaisar and Veronica Barone. Edge effects on the characteristics of li diffusion in graphene.Nano letters, 10(8):2838– 2842, 2010

    2010

  41. [49]

    Thepotentialapplication of phosphorene as an anode material in li-ion batteries.Journal of Materials Chemistry A, 2(44):19046–19052, 2014

    ShijunZhao,WeiKang,andJianmingXue. Thepotentialapplication of phosphorene as an anode material in li-ion batteries.Journal of Materials Chemistry A, 2(44):19046–19052, 2014

    2014

  42. [50]

    Petal- graphyne:Anovel2dcarbonallotropeforhigh-performanceliandna ion storage.arXiv preprint arXiv:2503.21962, 2025

    Kleuton AL Lima, JosĂŠ AS Laranjeira, Nicolas F Martins, Alexan- dre C Dias, Douglas S GalvĂŁo, Luiz A Ribeiro Junior, et al. Petal- graphyne:Anovel2dcarbonallotropeforhigh-performanceliandna ion storage.arXiv preprint arXiv:2503.21962, 2025

    2025 arXiv

  43. [51]

    Theoretical prediction on irida-graphene monolayer as promising anode material for lithium-ion batteries.Computational Materials Science, 244:113225, 2024

    Xin Xiong, Hong-Bao Cao, Zheng Lu, Chun-Sheng Liu, and Xiao- Juan Ye. Theoretical prediction on irida-graphene monolayer as promising anode material for lithium-ion batteries.Computational Materials Science, 244:113225, 2024

    2024

  44. [52]

    2- dimensional biphenylene monolayer as anode in li ion secondary battery with high storage capacity: Acumen from density functional theory

    Nidhi Duhan, Brahmananda Chakraborty, and TJ Dhilip Kumar. 2- dimensional biphenylene monolayer as anode in li ion secondary battery with high storage capacity: Acumen from density functional theory. Applied SurfaceScience, 629:157171, 2023

    2023

  45. [53]

    Pereira, and L.A

    K.A.L.Lima,D.A.daSilva,G.D.AmvameNze,F.L.LopesdeMen- donça, M.L. Pereira, and L.A. Ribeiro. Structural, electronic, and li-ion adsorption properties of polypygy explored by first-principles and machine learning simulations: A new multi-ringed 2d carbon allotrope. Journal of En...

    2025

  46. [54]

    Theoreticalpredictionoft-grapheneasapromisingalkali-ionbattery anode offering ultrahigh capacity

    Junping Hu, Yu Liu, Ning Liu, Jianwen Li, and Chuying Ouyang. Theoreticalpredictionoft-grapheneasapromisingalkali-ionbattery anode offering ultrahigh capacity. Physical Chemistry Chemical Physics, 22(6):3281–3289, 2020

    2020

  47. [55]

    Twin-graphene: a promising anode material for lithium- ionbatterieswithultrahighspecificcapacity

    Shuli Gao, Elyas Abduryim, Changcheng Chen, Chao Dong, Xi- aoning Guan, Shuangna Guo, Yue Kuai, Ge Wu, Wen Chen, and Pengfei Lu. Twin-graphene: a promising anode material for lithium- ionbatterieswithultrahighspecificcapacity. TheJournalofPhysical Chemistry C, 127(29):14065–14...

    2023

  48. [56]

    Carbon-basedmulti-layeredfilmsforelectronic application:areview

    RajasekarRathanasamy,SumantaSahoo,JoongHeeLee,AshokKu- marDas,MahalakshmiSomasundaram,SathishKumarPalaniappan, andSanthoshSivaraj. Carbon-basedmulti-layeredfilmsforelectronic application:areview. JournalofElectronicMaterials,50:1845–1892, 2021

    2021

  49. [57]

    Theoretical characterization of tolanene: A new 2d sp-sp2 hybridized carbon allotrope

    Saif Ullah, Marcos G Menezes, and Alexander M Silva. Theoretical characterization of tolanene: A new 2d sp-sp2 hybridized carbon allotrope. Carbon, 217:118618, 2024

    2024

  50. [58]

    Planar net-𝜏: A new high- performancemetalliccarbonanodematerialforlithium-ionbatteries

    Xiao Wang, Zhihao Feng, Ju Rong, Yannan Zhang, Yi Zhong, Jing Feng, Xiaohua Yu, and Zhaolin Zhan. Planar net-𝜏: A new high- performancemetalliccarbonanodematerialforlithium-ionbatteries. Carbon, 142:438–444, 2019

    2019

  51. [59]

    Sn/graphene nanocomposite with 3d architecture for enhanced reversible lithium storage in lithium ion batteries

    Guoxiu Wang, Bei Wang, Xianlong Wang, Jinsoo Park, Shixue Dou, Hyojun Ahn, and Kiwon Kim. Sn/graphene nanocomposite with 3d architecture for enhanced reversible lithium storage in lithium ion batteries. Journal of Materials Chemistry, 19(44):8378–8384, 2009

    2009

  52. [60]

    A new carbonallotrope:Biphenyleneaspromisinganodematerialsforli-ion and lio2 batteries.SolidStateIonics, 395:116214, 2023

    Hsin-Tsung Chen and Dinesh Kumar Dhanthala Chittibabu. A new carbonallotrope:Biphenyleneaspromisinganodematerialsforli-ion and lio2 batteries.SolidStateIonics, 395:116214, 2023

    2023

  53. [61]

    Two-dimensional pentagraphyne as a high-performance anode material for li/na-ion rechargeable batteries

    Jyotirmoy Deb, Rajeev Ahuja, and Utpal Sarkar. Two-dimensional pentagraphyne as a high-performance anode material for li/na-ion rechargeable batteries. ACS Applied Nano Materials, 5(8):10572– 10582, 2022

    2022

  54. [62]

    Twodimensionalholeygraphyne:Anexcellent anode and anchoring material for metal–ion and metal–sulfur batter- ies

    MuhammadSajjad,KhaledBadawy,JAndreasLarsson,RehanUmer, andNirpendraSingh. Twodimensionalholeygraphyne:Anexcellent anode and anchoring material for metal–ion and metal–sulfur batter- ies. Carbon, 214:118340, 2023

    2023

  55. [63]

    High-throughput computational screening of new li-ion battery anode materials

    ScottKirklin,BryceMeredig,andChrisWolverton. High-throughput computational screening of new li-ion battery anode materials. AdvancedEnergyMaterials, 3(2):252–262, 2013. Lima et al.: Preprint submitted to Elsevier Page 10 of 10

    2013

Pith tools

Reviewed August 15, 2026 · model on record in the stance chip above.