Descriptor-Guided Isolated-Site Engineering Activates Layered V2O5 for Oxygen Evolution Catalysis

This preprint reports a combined theoretical and experimental investigation of transition-metal-incorporated layered V2O5 as an oxygen evolution reaction (OER) electrocatalyst platform. Descriptor-guided density functional theory screening identifies Fe-, Mn-, and Co-embedded V2O5 monolayers as optimal candidates with minimized theoretical overpotentials governed by the Gibbs free-energy difference between key OER intermediates and the transition-metal d-band center. Guided by these insights, TM-incorporated V2O5 materials are synthesized and experimentally validated, with Co@V2O5 demonstrating enhanced catalytic activity, favorable charge-transfer kinetics, and operational durability in alkaline electrolyte. The work establishes isolated-site engineering in layered oxides as a practical strategy linking electronic-structure descriptors to experimentally accessible catalytic motifs for efficient, earth-abundant OER catalysts.