Oxygen Activation Mechanisms on AuₓCuᵧ Surfaces: A DFT Perspective

Abstract

Bimetallic Au–Cu surfaces exhibit tunable catalytic properties that are highly sensitive to surface composition and atomic arrangement. Cu incorporation into Au modifies oxygen activation pathways and reactive oxygen species generation, which are central to catalytic and antimicrobial functionalities. Atomistic understanding of these effects is essential for the rational design of Au–Cu nanomaterials. In this work, we investigate these effects at the atomic level using density functional theory calculations to elucidate how surface composition and atomic arrangement in Au–Cu systems govern oxygen activation and reactive oxygen species formation.