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

This dataset contains raw and processed computational and experimental data supporting descriptor-guided isolated-site engineering of transition-metal-incorporated layered V2O5 for oxygen evolution reaction electrocatalysis. The dataset includes density-functional-theory structural optimization, adsorption thermodynamics, charge-density redistribution, and theoretical overpotential analysis for transition-metal-embedded V2O5 monolayers, together with hydrothermal synthesis, structural and compositional characterization, microscopy, and electrochemical performance evaluation of pristine and transition-metal-modified V2O5 catalysts in alkaline electrolyte.