Abstract
HighlightsSurface energy and surface Pourbaix diagram reveal that ZrO2 (1¯11\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\overline{1 }11$$\\end{document}) is the most thermodynamically stable facet and is preferentially occupied by HO* at the equilibrium potential of oxygen evolution reaction (OER).Microkinetic modeling analyzed the OER activity of 40 single-metal doped ZrO2 and identified 16 metals exhibit improved catalytic activity, with Rh and Fe dopants showing the remarkable improvement.Thermodynamic free energy diagrams, density of states analysis, and ab initio molecular dynamics simulations further confirm that Fe–ZrO2 and Rh–ZrO2 are highly promising catalysts for OER, showcasing low ΔG for the rate-determining step, high conductivity, and exceptional stability.
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