The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study

• Review AuPd nanoparticle oxidation catalysis, activation of oxygen. Mechanistic description pathways for H 2 O synthesis from and . adsorption dissociation over pure mixed particles. DFT potential energy surfaces hydrogenation ? protonation pathways. Pathways’ relevance to aqueous phase conditions synthesis. Catalysts consisting Au, Pd their alloys have been shown be active catalysts. These materials can use dioxygen or hydrogen peroxide as the oxidant with CO activated organic molecules using (g) while more challenging cases, such methane partial oxygenates, relying on Although is a green oxidant, incorporation greatly reduces overall cost so there an incentive find new ways reduce reliance In this study we calculations discuss direct understanding identify important surface species derived dioxygen. We cover oxygen, water model Au nanoclusters metals, since reduction any oxides formed will consume then turn production hydroperoxy species; first step in This occur via (ads) by solvent water. Both routes are found energetically reasonable, but latter likely favoured under experimental conditions.