[1] J. Li, Oxygen evolution reaction in energy conversion and storage: design strategies under and beyond the energy scaling relationship. Nano-Micro Lett. 14, 112 (2022).

[2] Z.W. Seh, J. Kibsgaard, C.F. Dickens, I. Chorkendorff, J.K. Nørskov et al., Combining theory and experiment in electrocatalysis: insights into materials design. Science 355, eaad4998 (2017).

[3] L. Mei, X. Gao, Z. Gao, Q. Zhang, X. Yu et al., Size-selective synthesis of platinum nanoparticles on transition-metal dichalcogenides for the hydrogen evolution reaction. Chem. Commun. 57, 2879–2882 (2021).

[4] M.G. Walter, E.L. Warren, J.R. McKone, S.W. Boettcher, Q. Mi et al., Solar water splitting cells. Chem. Rev. 110, 6446–6473 (2010).

[5] B. Guo, Y. Ding, H. Huo, X. Wen, X. Ren et al., Recent advances of transition metal basic salts for electrocatalytic oxygen evolution reaction and overall water electrolysis. Nano-Micro Lett. 15, 57 (2023).

[6] J. Li, J. Li, J. Ren, H. Hong, D. Liu et al., Electric-field-treated Ni/Co3O4 film as high-performance bifunctional electrocatalysts for efficient overall water splitting. Nano-Micro Lett. 14, 148 (2022).

[7] P. Wang, Y. Luo, G. Zhang, Z. Chen, H. Ranganathan et al., Interface engineering of NixSy@MnOxHy nanorods to efficiently enhance overall-water-splitting activity and stability. Nano-Micro Lett. 14, 120 (2022).

[8] T.R. Cook, D.K. Dogutan, S.Y. Reece, Y. Surendranath, T.S. Teets et al., Solar energy supply and storage for the legacy and nonlegacy worlds. Chem. Rev. 110, 6474–6502 (2010).

[9] I.C. Man, H.-Y. Su, F. Calle-Vallejo, H.A. Hansen, J.I. Martínez et al., Universality in oxygen evolution electrocatalysis on oxide surfaces. ChemCatChem 3, 1159–1165 (2011).

[10] E. Antolini, Iridium as catalyst and cocatalyst for oxygen evolution/reduction in acidic polymer electrolyte membrane electrolyzers and fuel cells. ACS Catal. 4, 1426–1440 (2014).

[11] M.D. Symes, L. Cronin, Decoupling hydrogen and oxygen evolution during electrolytic water splitting using an electron-coupled-proton buffer. Nat. Chem. 5, 403–409 (2013).

[12] J. Liu, Y. He, L. Yan, C. Ma, C. Zhang et al., Nano-ZrO2 as hydrogenation phase in bi-functional catalyst for syngas aromatization. Fuel 263, 116803 (2020).

[13] T. Yamaguchi, Application of ZrO2 as a catalyst and a catalyst support. Catal. Today 20, 199–217 (1994).

[14] F.F. Alharbi, M.U. Nisa, H.M.A. Hassan, S. Manzoor, Z. Ahmad et al., Novel lanthanum sulfide–decorated zirconia nanohybrid for enhanced electrochemical oxygen evolution reaction. J. Solid State Electrochem. 26, 2171–2182 (2022).

[15] S.B. Jaffri, K.S. Ahmad, I. Abrahams, C.J. Kousseff, C.B. Nielsen et al., Rare earth (Sm/Eu/Tm) doped ZrO2 driven electro-catalysis, energy storage, and scaffolding in high-performance perovskite solar cells. Int. J. Hydrog. Energy 48, 29119–29141 (2023).

[16] M. Sadaqat, S. Manzoor, S. Aman, L. Nisar, M. Najam-Ul-Haq et al., Defective nickel zirconium oxide mesoporous bifunctional electrocatalyst for oxygen evolution reaction and overall water splitting. Fuel 333, 126538 (2023).

[17] Y. Zhang, J. Liu, Z. Wei, Q. Liu, C. Wang et al., Electrochemical CO2 reduction over nitrogen-doped SnO2 crystal surfaces. J. Energy Chem. 33, 22–30 (2019).

[18] R.Q. Huang, W.P. Liao, M.X. Yan, S. Liu, Y.M. Li et al., P doped Ru-Pt alloy catalyst toward high performance alkaline hydrogen evolution reaction. J. Electrochem. 29, 2203081 (2023). https://jelectrochem.xmu.edu.cn/journal/vol29/iss5/3

[19] J. Lin, Y. Yan, C. Li, X. Si, H. Wang et al., Bifunctional electrocatalysts based on Mo-doped NiCoP nanosheet arrays for overall water splitting. Nano-Micro Lett. 11, 55 (2019).

[20] Y. Zhang, W. Zhang, Y. Feng, J. Ma, Promoted CO2 electroreduction over indium-doped SnP3: a computational study. J. Energy Chem. 48, 1–6 (2020).

[21] Z. X. Wan, C. H. Wang, X. W. Kang, Self-supported Ru-Cu3P catalyst towards alkaline hydrogen evolution. J. Electrochem. 28, 2214005 (2022). https://jelectrochem.xmu.edu.cn/journal/vol28/iss10/6

[22] A.K. Mishra, D. Pradhan, Hierarchical urchin-like cobalt-doped CuO for enhanced electrocatalytic oxygen evolution reaction. ACS Appl. Energy Mater. 4, 9412–9419 (2021).

[23] M. Li, X. Wang, K. Liu, H. Sun, D. Sun et al., Reinforcing Co-O covalency via Ce(4f)─O(2p)─Co(3d) gradient orbital coupling for high-efficiency oxygen evolution. Adv. Mater. 35, 2302462 (2023).

[24] G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996).

[25] G. Kresse, J. Furthmüller, Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).

[26] B. Hammer, L.B. Hansen, J.K. Nørskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys. Rev. B 59, 7413–7421 (1999).

[27] L. Wang, T. Maxisch, G. Ceder, Oxidation energies of transition metal oxides within the GGA+U framework. Phys. Rev. B 73, 195107 (2006).

[28] D. Mutter, D.F. Urban, C. Elsässer, Determination of formation energies and phase diagrams of transition metal oxides with DFT+U. Materials 13, 4303 (2020).

[29] K. Jiang, S. Zhou, Z. Wang, Textured electronic states of the triangular-lattice Hubbard model and NaxCoO2. Phys. Rev. B 90, 165135 (2014).

[30] A. Cadi-Essadek, A. Roldan, D. Santos-Carballal, P.E. Ngoepe, M. Claeys et al., DFT+U study of the electronic, magnetic and mechanical properties of Co, CoO, and Co3O4. S. Afr. J. Chem. 74, 8–16 (2021).

[31] X. Shi, S.L. Bernasek, A. Selloni, Formation, electronic structure, and defects of Ni substituted spinel cobalt oxide: a DFT+U study. J. Phys. Chem. C 120, 14892–14898 (2016).

[32] A. Jain, G. Hautier, S.P. Ong, C.J. Moore, C.C. Fischer et al., Formation enthalpies by mixing GGA and GGA+U calculations. Phys. Rev. B 84, 045115 (2011).

[33] G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).

[34] E.H. Kisi, C.J. Howard, Crystal structures of zirconia phases and their inter-relation. Key Eng. Mater. 153–154, 1–36 (1998).

[35] V.G. Keramidas, W.B. White, Raman scattering study of the crystallization and phase transformations of ZrO2. J. Am. Ceram. Soc. 57, 22–24 (1974).

[36] D.K. Smith, W. Newkirk, The crystal structure of baddeleyite (monoclinic ZrO2) and its relation to the polymorphism of ZrO2. Acta Crystallogr. 18, 983–991 (1965).

[37] S. Grimme, J. Antony, S. Ehrlich, 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).

[38] H.J. Monkhorst, J.D. Pack, Special points for brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976).

[39] S. Maintz, V.L. Deringer, A.L. Tchougréeff, R. Dronskowski, LOBSTER: a tool to extract chemical bonding from plane-wave based DFT. J. Comput. Chem. 37, 1030–1035 (2016).

[40] J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin et al., Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J. Phys. Chem. B 108, 17886–17892 (2004).

[41] M. Huang, C. Sun, X. Zhang, P. Wang, S. Xu et al., The surface structure, stability, and catalytic performances toward O2 reduction of CoP and FeCoP2. Dalton Trans. 51, 10420–10431 (2022).

[42] Q. Li, M. Rellán-Piñeiro, N. Almora-Barrios, M. Garcia-Ratés, I.N. Remediakis et al., Shape control in concave metal nanoparticles by etching. Nanoscale 9, 13089–13094 (2017).

[43] C.F. Dickens, C. Kirk, J.K. Nørskov, Insights into the electrochemical oxygen evolution reaction with ab initio calculations and microkinetic modeling: beyond the limiting potential volcano. J. Phys. Chem. C 123, 18960–18977 (2019).

[44] H. Liu, X. Jia, A. Cao, L. Wei, C. D’agostino et al., The surface states of transition metal X-ides under electrocatalytic conditions. J. Chem. Phys. 158, 6 (2023).

[45] W. Yang, Z. Jia, B. Zhou, L. Wei, Z. Gao et al., Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity. Commun. Chem. 6, 6 (2023).

[46] W. Yang, Z. Jia, L. Chen, B. Zhou, D. Zhang et al., Effects of intermetal distance on the electrochemistry-induced surface coverage of M-N-C dual-atom catalysts. Chem. Commun. 59, 10761–10764 (2023).

[47] H. Liu, H. Zheng, Z. Jia, B. Zhou, Y. Liu et al., The CatMath: an online predictive platform for thermal + electrocatalysis. Front. Chem. Sci. Engin. 17, 2156–2160 (2023).

[48] G.-M. Rignanese, Dielectric properties of crystalline and amorphous transition metal oxides and silicates as potential high-κ candidates: the contribution of density-functional theory. J. Phys. Condens. Matter 17, R357–R379 (2005).

[49] A. Christensen, E.A. Carter, First-principles study of the surfaces of zirconia. Phys. Rev. B 58, 8050–8064 (1998).

[50] C. Morterra, G. Cerrato, L. Ferroni, L. Montanaro, Surface characterization of yttria-stabilized tetragonal ZrO2 Part 1. Structural, morphological, and surface hydration features. Mater. Chem. Phys. 37, 243–257 (1994).

[51] L.G.V. Briquet, M. Sarwar, J. Mugo, G. Jones, F. Calle-Vallejo, A new type of scaling relations to assess the accuracy of computational predictions of catalytic activities applied to the oxygen evolution reaction. ChemCatChem 9, 1261–1268 (2017).

[52] H. Li, S. Kelly, D. Guevarra, Z. Wang, Y. Wang et al., Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces. Nat. Catal. 4, 463–468 (2021).

[53] J. Rossmeisl, Z.-W. Qu, H. Zhu, G.-J. Kroes, J.K. Nørskov, Electrolysis of water on oxide surfaces. J. Electroanal. Chem. 607, 83–89 (2007).

[54] K.S. Exner, J. Anton, T. Jacob, H. Over, Ligand effects and their impact on electrocatalytic processes exemplified with the oxygen evolution reaction (OER) on RuO2(110). ChemElectroChem 2, 707–713 (2015).

[55] B. Zhang, X. Zheng, O. Voznyy, R. Comin, M. Bajdich et al., Homogeneously dispersed multimetal oxygen-evolving catalysts. Science 352, 333–337 (2016).

[56] W. Ahmed, J. Iqbal, S.O. Aisida, A. Badshah, I. Ahmad et al., Structural, magnetic and dielectric characteristics of optically tuned Fe doped ZrO2 nanoparticles with visible light driven photocatalytic activity. Mater. Chem. Phys. 251, 122999 (2020).

[57] A.O. de Souza, F.F. Ivashita, V. Biondo, A. Paesano Jr., D.H. Mosca, Structural and magnetic properties of iron doped ZrO2. J. Alloys Compd. 680, 701–710 (2016).

[58] P. Sakthisharmila, N. Sivakumar, J. Mathupriya, Synthesis, characterization of Mn, Fe doped ZrO2 composites and its applications on photocatalytic and solar catalytic studies. Mater. Today Proc. 47, 2159–2167 (2021).

[59] X. Zhang, C. Sun, S. Xu, M. Huang, Y. Wen et al., DFT-assisted rational design of CoMxP/CC (M = Fe, Mn, and Ni) as efficient electrocatalyst for wide pH range hydrogen evolution and oxygen evolution. Nano Res. 15, 8897–8907 (2022).

[60] Y. Li, H. Zhang, M. Jiang, Q. Zhang, P. He, X. Sun, 3d self-supported Fe-doped Ni2P nanosheet arrays as bifunctional catalysts for overall water splitting. Adv. Funct. Mater. 27, 17025132017 (2017).