First-principles insights into Zn0.5Cu0.5Co2O4 multi-component oxide electrocatalysts: Enhanced oxygen evolution reaction activity via electronic and adsorption tuning

Designing stable, and efficient multi-component metal oxide electrocatalysts is essential for advancing proton exchange membrane water electrolyzers. In this study, we performed first-principles analysis of the oxygen evolution reaction (OER) performance on spinel Co 3 O 4 and Zn/Cu-doped Zn 0.5 Cu 0.5 Co 2 O 4 surfaces. Zn and Cu incorporation narrows the band gap, enhanced electron transport, optimizes oxygen adsorption that weakens the overly strong ∗O binding and stabilizing the ∗OOH intermediate. Overpotential is significantly reduced to 1.71 V when compared to 3.74 V and 3.91 V for pristine Co 3 O 4 . Although oxygen vacancies increase the number of active sites but also destabilizes ∗OOH intermediate that results in higher overpotential of 2.24 V. Excess Bader charge calculation demonstrates enhanced charge polarization upon Zn/Cu substitution. Furthermore, ab-initio molecular dynamics (AIMD) simulations confirm the superior thermodynamic stability of Zn 0.5 Cu 0.5 Co 2 O 4 . This OER study describes the potential of multi-component oxide as efficient catalysts for experimental design and optimization.