Surface energy and surface Pourbaix diagram reveal that ZrO₂ (\(\overline{1 }11\)) 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.

表面能和表面普贝图表明，ZrO ₂ ( \(\overline{1 }11\) ) 是热力学最稳定的面，在析氧反应 (OER) 的平衡电位下优先被 HO* 占据。

_{微动力学模型分析了40种单金属掺杂ZrO 2}的OER活性，并鉴定出16种金属表现出改善的催化活性，其中Rh和Fe掺杂剂表现出显着的改善。

热力学自由能图、态密度分析和从头算分子动力学模拟进一步证实，Fe-ZrO ₂和 Rh-ZrO ₂是非常有前途的 OER 催化剂，在速率决定步骤中表现出低 Δ G 、高电导率和卓越的稳定性。