May 15, 2025
Journal Article

Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)

Abstract

Acetic acid decomposition on Pt (111) in the presence of co-adsorbed water is a good model system for oxygenate decomposition on Pt (111) in aqueous phase, with application in hydrogen production and biomass conversion. Here we present a density functional theory (DFT) theory calculation of how co-adsorbed water affects different bond cleavages of acetic acid decomposition on Pt (111). The presence of co-adsorbed water generally enhances O-H bond cleavage while inhibiting OC-O and OC-OH bond cleavage. The influence of co-adsorbed water on C-H bond cleavage varies the most and depends on the nature of the transition state and how co-adsorbed water stabilizes the initial and final state. Although these trends are useful as general guidance, they are not sufficient to predict the effect on a complex reaction network such as acetic acid decomposition on Pt (111) which has several parallel reaction paths with similar energies.

Published: May 15, 2025

Citation

Chukwu K.C., and L. Arnadottir. 2025. Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111). Surface Science 756:122721. PNNL-SA-208494. doi:10.1016/j.susc.2025.122721

Research topics