High-efficient OER/ORR bifunctional electrocatalyst based on single transition-metal anchored Graphynes: Key descriptors under acceptance-backdonation mechanism framework
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OpenAlex topics: Electrocatalysts for Energy Conversion · Machine Learning in Materials Science · Ammonia Synthesis and Nitrogen Reduction
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References (53)
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1. Atomically dispersed iron sites with a nitrogen–carbon coating as highly active and durable oxygen reduction catalysts for fuel cells10.1038/s41560-022-01062-1 ↗
2. Single transition‐metal atom anchored on a rhenium disulfide monolayer: an efficient bifunctional electrocatalyst for the oxygen evolution and oxygen reduction reactions10.1002/smll.202308416 ↗
3. Seawater electrolyte-based metal–air batteries: from strategies to applications10.1039/D0EE01617A ↗
4. Designing of highly-efficient OER and ORR transition metal-nitrogen active centers with the aid of the revised d electron density10.1016/j.apsusc.2024.160333 ↗
5. Enhanced catalytic activity of novel sea urchin-like spinel for advanced electrochemical energy conversion10.1016/j.apsusc.2024.160942 ↗
6. Double-atom catalysts as a molecular platform for heterogeneous oxygen evolution electrocatalysis10.1038/s41560-021-00925-3 ↗
7. Key role of chemistry versus bias in electrocatalytic oxygen evolution10.1038/s41586-020-2908-2 ↗
8. Advanced transition metal‐based OER electrocatalysts: current status, opportunities, and challenges
9. Data‐driven screening of pivotal subunits in edge‐anchored single atom catalysts for oxygen reactions10.1002/adfm.202400107 ↗
10. Understanding the bifunctional trends of Fe‐based binary single‐atom catalysts
11. Universality in oxygen evolution electrocatalysis on oxide surfaces10.1002/cctc.201000397 ↗
12. Unravelling the origin of bifunctional OER/ORR activity for single-atom catalysts supported on C2N by DFT and machine learning10.1039/D1TA04256D ↗
13. Multiscale construction of bifunctional electrocatalysts for long‐lifespan rechargeable Zinc–air batteries10.1002/adfm.202003619 ↗
14. Rational design of highly stable and active MXene‐based bifunctional ORR/OER double‐atom catalysts10.1002/adma.202102595 ↗
15. Origin of the overpotential for oxygen reduction at a fuel-cell cathode10.1021/jp047349j ↗
16. Design principles of single‐atom catalysts for oxygen evolution reaction: from targeted structures to active sites
17. A review of oxygen reduction mechanisms for metal-free carbon-based electrocatalysts10.1038/s41524-019-0210-3 ↗
18. Single-atom catalysis of CO oxidation using Pt1/FeOx10.1038/nchem.1095 ↗
19. Direct transformation of bulk copper into copper single sites via emitting and trapping of atoms10.1038/s41929-018-0146-x ↗
20. Single atom electrocatalysts supported on graphene or graphene-like carbons10.1039/C9CS00422J ↗
21. A universal graphene quantum dot tethering design strategy to synthesize single‐atom catalysts10.1002/anie.202008422 ↗
22. Advanced electrocatalysts with single-metal-atom active sites10.1021/acs.chemrev.0c00594 ↗
23. Anchoring zero valence single atoms of nickel and iron on graphdiyne for hydrogen evolution10.1038/s41467-018-03896-4 ↗
24. Chromium single-atom catalyst with graphyne support: a theoretical study of NO oxidation and reduction10.1021/acscatal.0c01175 ↗
25. Magnetic two-dimensional organic topological insulator: Au–1,3,5-triethynylbenzene framework10.1063/1.4991427 ↗
26. Metallated graphynes as a new class of photofunctional 2D organometallic nanosheets10.1002/anie.202014835 ↗
27. Computational insight into metallated graphynes as single atom electrocatalysts for nitrogen fixation10.1021/acsami.2c05087 ↗
28. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
29. Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium10.1103/PhysRevB.49.14251 ↗
30. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
31. Ernzerhof, Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
32. A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
33. Transition metal embedded in nonmetal-doped T-carbon [110]: a superior synergistic trifunctional electrocatalyst for HER, OER and ORR10.1016/j.jechem.2023.04.003 ↗
34. Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER: a computational study10.1007/s12598-023-02611-7 ↗
35. Metalated graphyne-based networks as two-dimensional materials: crystallization, topological defects, delocalized electronic states, and site-specific doping10.1021/acsnano.0c05865 ↗
36. Simultaneously achieving high activity and selectivity toward two-electron O2 electroreduction: the power of single-atom catalysts10.1021/acscatal.9b02778 ↗
37. Electrochemical dissolution of surface alloys in acids: thermodynamic trends from first-principles calculations10.1016/j.electacta.2007.02.082 ↗
38. Supplementary Data.
39. Machine learning-assisted exploration of the intrinsic factors affecting the catalytic activity of ORR/OER bifunctional catalysts10.1016/j.apsusc.2023.157225 ↗
40. Emerging two-dimensional nanomaterials for electrocatalysis10.1021/acs.chemrev.7b00689 ↗
41. Computational screening of two-dimensional coordination polymers as efficient catalysts for oxygen evolution and reduction reaction10.1016/j.jcat.2017.06.032 ↗
42. Electrolysis of water on (oxidized) metal surfaces10.1016/j.chemphys.2005.05.038 ↗
43. Is the *O vs. *OH scaling relation intercept more relevant than the *OOH vs. *OH intercept to capture trends in the oxygen evolution reaction?
44. A simple general descriptor for rational design of graphyne-based bifunctional electrocatalysts toward hydrogen evolution and oxygen reduction reactions
45. Transition metal single atoms anchoring VTe2 for efficient overall water splitting and oxygen reduction reactions: a first principles study10.1016/j.apsusc.2023.157611 ↗
46. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets
47. Transition metal atoms (Fe Co, Ni, Cu, Zn) doped RuIr surface for the hydrogen evolution reaction: a first-principles study10.1016/j.apsusc.2021.149801 ↗
48. Single-atom low-valent alkaline-earth-metal catalysts for electrochemical nitrogen reduction with an acceptance–backdonation mechanism10.1021/acsami.2c18260 ↗
49. Theoretical design toward highly efficient single-atom catalysts for nitrogen reduction by regulating the “acceptance-donation” mechanism10.1016/j.apsusc.2023.156827 ↗
50. Understanding the pathway switch of the oxygen reduction reaction from single- to double-/triple-atom catalysts: a dual channel for electron acceptance–backdonation10.1021/jacsau.3c00432 ↗
51. Single transition-metal atoms anchored on a novel Dirac-dispersive π-π conjugated holey graphitic carbon nitride substrate: computational screening toward efficient bifunctional OER/ORR electrocatalysts10.1007/s12598-024-02652-6 ↗
52. Revealing the oxygen reduction reaction activity origin of single atoms supported on g-C3N4 monolayers: a first-principles study10.1039/D0TA00794C ↗
53. Sabatier principle for interfacial (heterogeneous) enzyme catalysis10.1021/acscatal.8b03547 ↗