REFERENCES
1. Huang, J.; Clark, A. H.; Hales, N.; et al. Oxidation of interfacial cobalt controls the pH dependence of the oxygen evolution reaction. Nature. Chem. 2025, 17, 856-64.
2. He, C.; Yang, L.; Wang, J.; et al. Research progress on electronic and active site engineering of cobalt‐based electrocatalysts for oxygen evolution reaction. Carbon. Energy. 2024, 6, e573.
3. Quan, Q.; Zhang, Y.; Li, H.; et al. Atomic-scale self-rearrangement of hetero-metastable phases into high-density single-atom catalysts for the oxygen evolution reaction. Nat. Commun. 2025, 16, 2908.
4. Deng, Q.; Li, H.; Pei, K.; et al. Strategic design for high-efficiency oxygen evolution reaction (OER) catalysts by triggering lattice oxygen oxidation in cobalt spinel oxides. ACS. Nano. 2024, 18, 33718-28.
5. Lin, H. Y.; Yang, Q. Q.; Lin, M. Y.; et al. Enriched oxygen coverage localized within iR atomic grids for enhanced oxygen evolution electrocatalysis. Adv. Mater. 2024, 36, e2408045.
6. Li, J.; Zhu, Y.; Li, C.; et al. Boosting and stabilizing oxygen evolution reaction through Ru single atoms anchored amorphous NiMoOx electrocatalyst. Nat. Commun. 2025, 16, 8827.
7. Magnier, L.; Cossard, G.; Martin, V.; et al. Fe-Ni-based alloys as highly active and low-cost oxygen evolution reaction catalyst in alkaline media. Nat. Mater. 2024, 23, 252-61.
8. Jia, Z.; Yuan, Y.; Zhang, Y.; et al. Optimizing 3d spin polarization of CoOOH by in situ Mo doping for efficient oxygen evolution reaction. Carbon. Energy. 2023, 6, e418.
9. Yan, L.; Dong, G.; Huang, X.; Zhang, Y.; Bi, Y. Unraveling oxygen vacancy changes of WO3 photoanodes for promoting oxygen evolution reaction. Appl. Catal. B. Environ. 2024, 345, 123682.
10. Xiao, Y.; Fu, J.; Pihosh, Y.; et al. Interface engineering for photoelectrochemical oxygen evolution reaction. Chem. Soc. Rev. 2025, 54, 1268-317.
11. Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15-50.
12. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B. Condens. Matter. 1996, 54, 11169-86.
13. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-8.
14. Wan, X.; Liu, X.; Li, Y.; et al. Fe-N-C electrocatalyst with dense active sites and efficient mass transport for high-performance proton exchange membrane fuel cells. Nat. Catal. 2019, 2, 259-68.
15. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B. 1976, 13, 5188-92.
16. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B. Condens. Matter. 1994, 50, 17953-79.
17. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132, 154104.
18. Liu, J.; Ji, Y.; Nai, J.; et al. Ultrathin amorphous cobalt-vanadium hydr(oxy)oxide catalysts for the oxygen evolution reaction. Energy. Environ. Sci. 2018, 11, 1736-41.
19. Uchida, H.; Suzuki, H.; Watanabe, M. High-performance electrode for medium-temperature solid oxide fuel cells: effects of composition and microstructures on performance of ceria-based anodes. J. Electrochem. Soc. 2019, 145, 615-20.
20. Armstrong, R.; Edmondson, K.; Firman, R. The anodic dissolution of tungsten in alkaline solution. J. Electroanal. Chem. Interfacial. Electrochem. 1972, 40, 19-28.
21. Jung, H.; Ma, A.; Abbas, S. A.; et al. A new synthetic approach to cobalt oxides: Designed phase transformation for electrochemical water splitting. Chem. Eng. J. 2021, 415, 127958.
22. Guo, Q.; Li, Y.; Xu, Z.; Liu, R. CeO2‐Accelerated Surface Reconstruction of CoSe2 Nanoneedle Forms Active CeO2@CoOOH Interface to Boost Oxygen Evolution Reaction for Water Splitting (Adv. Energy Mater. 4/2025). Adv. Energy. Mater. 2025, 15, 2570021.
23. Dou, Y.; Yuan, D.; Yu, L.; et al. Interpolation between W dopant and Co vacancy in CoOOH for enhanced oxygen evolution catalysis. Adv. Mater. 2022, 34, e2104667.
24. Zhang, J.; Yang, D.; Yang, Z.; Wang, L. Utilizing cationic vacancy defects to switch oxygen evolution mechanisms on atomically dispersed Ru for enhanced acidic catalytic performance. Appl. Catal. B. Environ. 2025, 364, 124845.
25. Wang, B.; Chen, X.; He, Y.; et al. Fe2O3/P-doped CoMoO4 electrocatalyst delivers efficient overall water splitting in alkaline media. Appl. Catal. B. Environ. 2024, 346, 123741.
26. Fan, J.; Xia, J.; Wang, H.; et al. Unveiling the role of single atomic ruthenium decorated cactus‐like bimetallic phosphides for alkaline water electrolysis. Adv. Energy. Mater. 2025, 15, 2501995.
27. Zhao, P.; Fu, S.; Luo, Y.; Peng, C.; Cheng, L.; Jiao, Z. Deciphering the space charge effect of the CoNiLDH/FeOOH n-n heterojunction for efficient electrocatalytic oxygen evolution. Small 2023, 19, e2305241.
28. Mizokawa, T.; Wakisaka, Y.; Sudayama, T.; et al. Role of oxygen holes in LixCoO2 revealed by soft X-ray spectroscopy. Phys. Rev. Lett. 2013, 111, 056404.
29. Kang, W.; Wei, R.; Yin, H.; et al. Unraveling sequential oxidation kinetics and determining roles of multi-cobalt active sites on Co3O4 catalyst for water oxidation. J. Am. Chem. Soc. 2023, 145, 3470-7.
30. Golden, E. M.; Giles, N. C.; Maniego, E.; et al. Identification of native defects (vacancies and antisites) in CdSiP2 crystals. J. Appl. Phys. 2015, 118, 185702.
31. Xia, Y.; Chi, J.; Tang, J.; et al. Research progress of anionic vacancies in electrocatalysts for oxygen evolution reaction. Chin. J. Catal. 2024, 66, 110-38.
32. Ahmed, M. G.; Tay, Y. F.; Chi, X.; et al. Cation migration-induced lattice oxygen oxidation in spinel oxide for superior oxygen evolution reaction. Angew. Chem. Int. Ed. Engl. 2025, 64, e202416757.
33. Shen, Y.; Zhu, Y.; Wang, X.; et al. Activating lattice oxygen redox of Co3O4 through rare-earth-excited electron self-donation for improving electrocatalytic oxygen evolution. Adv. Funct. Mater. 2025, 36, e25303.
34. Kim, N. I.; Kim, Y.; Lee, J.; et al. Architecting layered CoFeOOH for the oxygen evolution reaction: engineering structure for an anion exchange membrane water electrolyzer. ACS. Nano. 2025, 19, 41704-17.
35. Chen, Y.; Mao, J.; Zhou, H.; et al. Coordination shell dependent activity of CuCo diatomic catalysts for oxygen reduction, oxygen evolution, and hydrogen evolution reaction. Adv. Funct. Mater. 2023, 34, 2311664.
36. Wang, Y.; Bai, X.; Huang, J.; et al. Metal-oxygen bonding-induced structural transition regulation in Co-THQ for high-performance OER. ACS. Catal. 2025, 15, 17040-53.
37. Kim, S.; Lee, J.; Kim, Y. B.; et al. Enhanced alkaline water electrolysis by the rational decoration of RuOx with the in situ-grown CoFe nanolayer. ACS. Nano. 2025, 19, 10026-37.
38. Yu, X.; Wang, X.; He, P.; et al. CoFe alloy realizing enhanced Fe-bridged electron superhighways in Mott-Schottky heterojunctions for efficient water and urea electrolysis. J. Mater. Sci. Technol. 2026, 260, 298-308.
39. Nickel, C.; Troglauer, D. L.; Dallos, Z.; et al. Self-optimizing cobalt tungsten oxide electrocatalysts toward enhanced oxygen evolution in alkaline media. Angew. Chem. Int. Ed. Engl. 2025, 64, e202424074.
40. Zhang, K.; Li, N.; Weng, Y.; et al. Navigating covalency of cobalt oxides for enhanced oxygen evolution. Adv. Funct. Mater. 2025, 35, 2507212.
41. Gao, T.; Jiao, D.; Wang, L.; et al. Switchable acidic oxygen evolution mechanisms on atomic skin of ruthenium metallene oxides. J. Am. Chem. Soc. 2025, 147, 4159-66.
42. Shi, B. C.; Jin, M.; Zou, Y.; et al. Cathodic electrodeposition activation of NiFe‐based metal-organic frameworks for enhanced oxygen evolution reaction. Rare. Metals. 2025, 44, 10144-54.
