Solvent and co-adsorbates are well known to influence the selectivity and rate of heterogeneous catalytic reactions. Small acid molecules, such as acetic acid, are good model systems for small oxygenates, combining the functionality of methyl and acidic group, yet small enough for a detail computational study of the effect of co-adsorbed water on the reaction mechanism. Fundamental understanding of how water affects different bond cleavages will give us valuable insight into how water influences selectivity of oxygenates decomposition, further enabling the design of a more effective catalyst and catalyst system.<br/>Here we use DFT calculations and microkinetic modeling to study the different decomposition mechanisms of acetic acid on Pd(111) and the role of water in the mechanism. Water affects the different elementary steps by changing the stability of the initial, transition and/or final state or by providing new reaction paths such as through hydrogen shuttling, which leads to changes in the selectivity of the reaction. Here we will discuss who water effects different critical reaction steps and how that affects the overall reaction network through microkinetic modeling at different conditions and over different metals illustrating how including co-adsorbates such as water can affect the predicted reaction's mechanism.

Density functional theory study of the role of water in dehydrogenation of small oxygenates on Pd(111)

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.