As interest increases in selectively transforming biologically-derived feedstocks to higher-value chemicals, so too does the importance of developing computational methods to understand the fundamentals of such complex transformations and leverage those insights toward predictive design. In this presentation, we discuss our approaches to the design of heterogeneous catalysts in the condensed phase. We first show the applicability of linear energy scaling relationships involving both simple and complex adsorbates in complex condensed phase environments. Through combining molecular dynamics and density functional theory approaches, we demonstrate that linear scaling relations are relevant even when considering substantially disordered systems. This scaling can additionally be related to the simpler gas-phase scaling between adsorbed species, which reduces the computational complexity of catalyst screening studies. We finally show implications of these results in catalyst design by applying them to selective hydrogenation reactions of unsaturated alcohols, demonstrating a computationally-inexpensive approach to predicting reaction energetics in a complex configurational space.

Computational design of selective hydrogenation catalysts in the condensed phase

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.