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Data-powered augmented volcano plots for homogeneous catalysis

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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 enable a more refined comparison of closely lying species in standard volcano plots. For the reaction studied here, they inherently uncover the presence of multiple sets of scaling relationships differentiated by metal type, where iridium catalysts follow distinct relationships from cobalt/rhodium catalysts and have profiles that more closely match the ideal thermodynamic profile. Reconstituted molecular volcano plots confirm the findings of the augmented volcanoes by showing that hydroformylation thermodynamics are governed by two distinct volcano shapes, one for iridium catalysts and a second for cobalt/rhodium species.

Graphical abstract: Data-powered augmented volcano plots for homogeneous catalysis

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Article information


Submitted
05 Aug 2020
Accepted
21 Sep 2020
First published
21 Sep 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020, Advance Article
Article type
Edge Article

Data-powered augmented volcano plots for homogeneous catalysis

M. D. Wodrich, A. Fabrizio, B. Meyer and C. Corminboeuf, Chem. Sci., 2020, Advance Article , DOI: 10.1039/D0SC04289G

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