journal article·2026-02

Data-driven screening of single-atom catalysts supported on 2D transition metal dichalcogenides for oxygen evolution/reduction reactions (OER/ORR)

LinTao Xu, Yuhong Huang, Ruhai Du, Yixian Wang, Haiping Lin, Fei Ma, Xiumei Wei

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OpenAlex topics: Electrocatalysts for Energy Conversion · Advanced Memory and Neural Computing · Fuel Cells and Related Materials

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References (70)

Show source-provided references
1. Opportunities and challenges for a sustainable energy future10.1038/nature11475 ↗
2. Customized reaction route for ruthenium oxide towards stabilized water oxidation in high-performance PEM electrolyzers10.1038/s41467-023-36380-9 ↗
3. Unveiling dual-linkage 3D hexaiminobenzene metal-organic frameworks towards long-lasting advanced reversible Zn-air batteries10.1039/C8EE02679C ↗
4. Design of efficient bifunctional oxygen reduction/evolution electrocatalyst: recent advances and perspectives10.1002/aenm.201700544 ↗
5. Insights into oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) active sites for nitrogen-doped carbon nanostructures (CNX) in acidic media10.1016/j.apcatb.2017.07.086 ↗
6. Advanced electrocatalysts for the oxygen reduction reaction in energy conversion technologies10.1016/j.joule.2019.12.014 ↗
7. Recent advances in electrocatalysts for oxygen reduction reaction10.1021/acs.chemrev.5b00462 ↗
8. Understanding catalytic activity trends in the oxygen reduction reaction10.1021/acs.chemrev.7b00488 ↗
9. Electrocatalysis for the oxygen evolution reaction: recent development and future perspectives10.1039/C6CS00328A ↗
10. A review on fundamentals for designing oxygen evolution electrocatalysts10.1039/C9CS00607A ↗
11. Electrocatalytic oxygen evolution reaction in acidic environments: reaction mechanisms and catalysts10.1002/aenm.201601275 ↗
12. The GaPS2Se2 monolayer: a novel stable 2D Janus semiconductor with anisotropic properties for spontaneous water splitting under the irradiation of solar light10.1039/D2TC03445J ↗
13. External uniaxial compressive strain induced built-in electric field in bilayer two-dimensional As2S3 for photocatalytic water splitting: a first-principles study10.1016/j.apsusc.2020.147701 ↗
14. Universality in oxygen evolution electrocatalysis on oxide surfaces10.1002/cctc.201000397 ↗
15. Current progress of Pt and Pt-based electrocatalysts used for fuel cells10.1039/C9SE00460B ↗
16. Synthesis and activities of rutile IrO2 and RuO2 nanoparticles for oxygen evolution in acid and alkaline solutions10.1021/jz2016507 ↗
17. Single-atom catalysts for electrocatalytic applications
18. Atomic site electrocatalysts for water splitting, oxygen reduction and selective oxidation10.1039/C9CS00869A ↗
19. A generalized expression for the tafel slope and the kinetics of oxygen reduction on noble metals and alloys10.1149/1.2424180 ↗
20. Electrocatalysis in the anodic evolution of oxygen and chlorine10.1016/0013-4686(84)85004-5 ↗
21. The synergy of the electric polarization and builtin electric field for efficient OER/ORR supported on 2D ferroelectric TM-Gr@Ga2O3 heterojunctions using constant-potential methods10.1021/acssuschemeng.4c06920 ↗
22. High-throughput screening of the oxygen reduction/evolution reactions catalyst supported on covalent organic framework doped by main group metal using a constant potential method10.1016/j.ijhydene.2024.11.210 ↗
23. Advanced design of metal nanoclusters and single atoms embedded in C1N1-derived carbon materials for ORR, HER, and OER
24. Electrocatalysts for zinc-air batteries featuring single molybdenum atoms in a nitrogen-doped carbon framework10.1002/adma.202302625 ↗
25. Atomically dispersed Fe-heteroatom (N, S) bridge sites anchored on carbon nanosheets for promoting oxygen reduction reaction10.1021/acsenergylett.0c02484 ↗
26. Electronic metal-support interaction of single-atom catalysts and applications in electrocatalysis10.1002/adma.202003300 ↗
27. High-throughput screening of carbon nitride single-atom catalysts for nitrogen fixation based on machine learning10.1039/D4TA04370G ↗
28. Support effects in single-atom platinum catalysts for electrochemical oxygen reduction10.1021/acscatal.6b02899 ↗
29. Stable multifunctional single-atom catalysts adsorbed on pyrazine-modified graphyne10.1016/j.apsusc.2021.149464 ↗
30. Defect engineering of two-dimensional materials for efficient electrocatalysis10.1016/j.jmat.2018.02.006 ↗
31. Single transition metal atom embedded antimonene monolayers as efficient trifunctional electrocatalysts for the HER, OER and ORR: a density functional theory study10.1039/D1NR02235K ↗
32. Electronic structure engineering on two-dimensional (2D) electrocatalytic materials for oxygen reduction, oxygen evolution, and hydrogen evolution reactions10.1016/j.nanoen.2020.105080 ↗
33. Janus monolayer transition-metal dichalcogenides10.1021/acsnano.7b03186 ↗
34. Janus monolayers of transition metal dichalcogenides10.1038/nnano.2017.100 ↗
35. Recent advances in emerging Janus two-dimensional materials: from fundamental physics to device applications10.1039/D0TA01999B ↗
36. Janus structures of transition metal dichalcogenides as the heterojunction photocatalysts for water splitting10.1021/acs.jpcc.7b11584 ↗
37. Theoretical screening of single-atom-embedded MoSSe nanosheets for electrocatalytic N2 fixation10.1021/acs.jpcc.9b02657 ↗
38. Trifunctional electrocatalysts with high efficiency for the oxygen reduction reaction, oxygen evolution reaction, and Na-O2 battery in heteroatom-doped Janus monolayer MoSSe10.1021/acsami.0c06062 ↗
39. Single noble metals (Pd, Pt and Ir) anchored Janus MoSSe monolayers: efficient oxygen reduction/evolution reaction bifunctional electrocatalysts and harmful gas detectors10.1016/j.jcis.2022.02.054 ↗
40. Electrocatalytic mechanism for overall water splitting to produce sustainable hydrogen by 2D Janus MoSH monolayer. npj 2D Mater
41. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
42. Projector augmented wave method: ab initio molecular dynamics with full wave functions10.1007/BF02712785 ↗
43. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
44. Accurate and efficient algorithm for Bader charge integration10.1063/1.3553716 ↗
45. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
46. Origin of the overpotential for oxygen reduction at a fuel-cell cathode10.1021/jp047349j ↗
47. Defect-rich and ultrathin N doped carbon nanosheets as advanced trifunctional metal-free electrocatalysts for the ORR, OER and HER10.1039/C8EE03276A ↗
48. Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways10.1063/1.4865107 ↗
49. Implicit self-consistent electrolyte model in plane-wave density-functional theory10.1063/1.5132354 ↗
50. Advancement of the homogeneous background method for the computational simulation of electrochemical interfaces10.1021/acs.jctc.1c01237 ↗
51. Practical considerations for continuum models applied to surface electrochemistry10.1002/cphc.201900536 ↗
52. Data-driven screening of pivotal subunits in edge-anchored single atom catalysts for oxygen reactions10.1002/adfm.202400107 ↗
53. Electrolysis of water on (oxidized) metal surfaces10.1016/j.chemphys.2005.05.038 ↗
54. Electrolysis of water on oxide surfaces10.1016/j.jelechem.2006.11.008 ↗
55. Doping of the Mn vacancy of Mn2B2 with a single different transition metal atom as the dual-function electrocatalyst10.1039/D2CP02209E ↗
56. Transition metal embedded graphynes as advanced bifunctional single atom catalysts for oxygen reduction and evolution reactions10.1016/j.apsusc.2022.154828 ↗
57. CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations10.1088/0953-8984/16/8/001 ↗
58. Substantial impact of charge on electrochemical reactions of two-dimensional materials10.1021/jacs.8b03002 ↗
59. Perspective on theoretical models for CO2 electrochemical reduction10.1021/acs.jpcc.1c10870 ↗
60. What is the real origin of the activity of Fe-N-C electrocatalysts in the O2 reduction reaction? critical roles of coordinating pyrrolic N and axially adsorbing species10.1021/jacs.2c08743 ↗
61. Electrochemical potential-driven shift of frontier orbitals in M-N-C single-atom catalysts leading to inverted adsorption energies10.1021/jacs.3c08697 ↗
62. Theoretical resolution of the exceptional oxygen reduction activity of Au (100) in alkaline media10.1021/acscatal.9b00955 ↗
63. Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt (111)10.1021/jp0631735 ↗
64. Elucidation of the electrochemical activation of water over Pd by first principles10.1002/anie.200502540 ↗
65. First principles reaction modeling of the electrochemical interface: consideration and calculation of a tunable surface potential from atomic and electronic structure
66. Oxygen-vacancy-engineered Cr2CO2 electrocatalysts for efficient urea synthesis from nitrite and carbon monoxide10.1016/j.apcatb.2025.125327 ↗
67. Synergistic N-heterocyclic carbene and C2N integration for efficient and selective metal-free photocatalytic CO reduction to C2H5OH10.1016/j.apsusc.2024.161122 ↗
68. N-heterocyclic carbene coordinated single atom catalysts on C2N for enhanced nitrogen reduction
69. Design and machine learning-assisted evaluation of NHC-functionalized C2N with transition metals for efficient CO reduction10.1016/j.electacta.2025.146778 ↗
70. Asymmetric hydrogenation-driven enhancement of activity and selectivity in V-anchored N3-doped graphene catalysts for nitrogen reduction10.1016/j.ijhydene.2025.150787 ↗