We will present recent progress using computational alchemy, a promising approach for high-throughput computational catalysis screening. Our presentation will first introduce computational alchemy and how it can be used for catalyst applications. We will then show benchmarking studies that assess the usefulness of alchemy in screening catalysts using thermodynamic descriptors for active sites and transition states for different elementary steps of hydrocarbon activation on active sites for large numbers of hypothetical alloys.

Screening hydrocarbon activation pathways with computational alchemy

255th National Meeting (2018)

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