This study presents a rational design of cost-effective metal-doped ZrO₂ for the oxygen evolution reaction (OER). Using spin-polarized density functional theory calculations with van der Waals interactions, the researchers investigated the OER activity of 40 single-metal-doped ZrO₂ and identified 16 metals that enhance catalytic activity, with Rh and Fe showing the most significant improvements. Thermodynamic free energy diagrams, density of states analysis, and ab initio molecular dynamics simulations confirm that Fe-ZrO₂ and Rh-ZrO₂ are highly promising OER catalysts, exhibiting low ΔG for the rate-determining step, high conductivity, and exceptional stability. The study highlights that single-atom Fe-doped ZrO₂ is the most cost-effective and promising catalyst for OER. The research provides valuable insights for designing efficient and stable OER catalysts for industrial applications. The findings suggest that Fe-ZrO₂ is a promising candidate for large-scale OER production due to its cost-effectiveness and high catalytic performance. The study also emphasizes the importance of balancing stability and activity in electrocatalysts under OER operating conditions. The results demonstrate that Fe and Rh are effective dopants for ZrO₂, leading to low OER overpotential, high conductivity, and good stability. The study provides a comprehensive analysis of the electronic structure and OER performance of ZrO₂, and identifies Fe-ZrO₂ as a promising catalyst for OER. The research contributes to the development of efficient and stable OER catalysts for industrial applications.This study presents a rational design of cost-effective metal-doped ZrO₂ for the oxygen evolution reaction (OER). Using spin-polarized density functional theory calculations with van der Waals interactions, the researchers investigated the OER activity of 40 single-metal-doped ZrO₂ and identified 16 metals that enhance catalytic activity, with Rh and Fe showing the most significant improvements. Thermodynamic free energy diagrams, density of states analysis, and ab initio molecular dynamics simulations confirm that Fe-ZrO₂ and Rh-ZrO₂ are highly promising OER catalysts, exhibiting low ΔG for the rate-determining step, high conductivity, and exceptional stability. The study highlights that single-atom Fe-doped ZrO₂ is the most cost-effective and promising catalyst for OER. The research provides valuable insights for designing efficient and stable OER catalysts for industrial applications. The findings suggest that Fe-ZrO₂ is a promising candidate for large-scale OER production due to its cost-effectiveness and high catalytic performance. The study also emphasizes the importance of balancing stability and activity in electrocatalysts under OER operating conditions. The results demonstrate that Fe and Rh are effective dopants for ZrO₂, leading to low OER overpotential, high conductivity, and good stability. The study provides a comprehensive analysis of the electronic structure and OER performance of ZrO₂, and identifies Fe-ZrO₂ as a promising catalyst for OER. The research contributes to the development of efficient and stable OER catalysts for industrial applications.