Data-powered augmented volcano plots for homogeneous catalysis.

ABSTRACT: Given the computational resources available today, data-driven approaches can propel the next leap forward in catalyst design. Using a data-driven inspired workflow consisting of data generation, statistical analysis, and dimensionality reduction algorithms we explore trends surrounding the thermodynamics of a model hydroformylation reaction catalyzed by group 9 metals bearing phosphine ligands. Specifically, we introduce "augmented volcano plots" as a means to easily visualize the similarity of each catalyst's complete catalytic cycle energy profile to that of a hypothetical ideal reference profile without relying upon linear scaling relationships. In addition to quickly identifying catalysts that most closely match the ideal thermodynamic catalytic cycle energy profile, these maps also e

SUBMITTER: Wodrich MD 

PROVIDER: S-EPMC8162462 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature