The study investigates the rational design of cost-effective electrocatalysts for the oxygen evolution reaction (OER) by doping zirconium dioxide (ZrO₂) with various metal elements. Using spin-polarized density functional theory (DFT) calculations and microkinetic modeling, the researchers identified 16 metal dopants that enhance OER activity on the thermodynamically stable ZrO₂ (111) surface. Among these, Rh and Fe dopants showed the most significant improvement. Thermodynamic free energy diagrams, density of states analysis, and ab initio molecular dynamics simulations confirmed that Fe–ZrO₂ and Rh–ZrO₂ are highly promising catalysts due to their low ΔG for the rate-determining step, high conductivity, and exceptional stability. Fe-doped ZrO₂ emerged as the most cost-effective catalyst, making it a valuable reference for experimental researchers aiming to develop cost-effective OER catalysts for industrial-scale applications.The study investigates the rational design of cost-effective electrocatalysts for the oxygen evolution reaction (OER) by doping zirconium dioxide (ZrO₂) with various metal elements. Using spin-polarized density functional theory (DFT) calculations and microkinetic modeling, the researchers identified 16 metal dopants that enhance OER activity on the thermodynamically stable ZrO₂ (111) surface. Among these, Rh and Fe dopants showed the most significant improvement. Thermodynamic free energy diagrams, density of states analysis, and ab initio molecular dynamics simulations confirmed that Fe–ZrO₂ and Rh–ZrO₂ are highly promising catalysts due to their low ΔG for the rate-determining step, high conductivity, and exceptional stability. Fe-doped ZrO₂ emerged as the most cost-effective catalyst, making it a valuable reference for experimental researchers aiming to develop cost-effective OER catalysts for industrial-scale applications.