Issue 44, 2020

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 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

Supplementary files

Article information

Article type
Edge Article
Submitted
05 Aug. 2020
Accepted
21 Sept. 2020
First published
21 Sept. 2020
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2020,11, 12070-12080

Data-powered augmented volcano plots for homogeneous catalysis

M. D. Wodrich, A. Fabrizio, B. Meyer and C. Corminboeuf, Chem. Sci., 2020, 11, 12070 DOI: 10.1039/D0SC04289G

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements