H-assisted CO dissociation on PdPt/InO catalysts: a density functional theory study.

CO hydrogenation into valuable chemical compounds can effectively address the issues of greenhouse gas emissions and energy scarcity. The activation and dissociation processes of CO are crucial for its reduction reactions, but the effects of *H adatoms on the C-O cleavage are still confusing. This study investigates the H-assisted CO dissociation pathways on the PdPt/InO ( = 0-4) catalysts DFT calculation. Initially, the adsorption properties of *H, *COOH, and *HCOO species are calculated. Then, two H-assisted CO dissociation channels, , *CO + *H → *COOH → *CO + *OH and *CO + *H → *HCOO → *CHO + *O, are studied. Results show that Pt and Pd promote the CO hydrogenation and C-O bond cleavage reactions, respectively. In comparison to CO direct dissociation, the COOH-mediated and HCOO-mediated channels facilitate and impede the C-O bond cleavage, respectively. Overall, the PdPt/InO constituent is suggested for the H-assisted CO dissociation reaction. The electronic effects of the PdPt bimetals adjust the stabilities of the intermediates and barriers of the elementary steps, and the interactions between PdPt and InO provide extra sites for the adsorbates and reaction steps. This study reveals the effects of *H on the C-O bond dissociation processes and provides useful insight into designing PdPt/InO catalysts for CO hydrogenation reactions.