Matthew D. Wodrich^1,2*, Alberto Fabrizio^1,3*, Benjamin Meyer^1,3, Clemence Corminboeuf^1,3,2*

1 Laboratory for Computational Molecular Design, ISIC, École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

2 National Centre of Competence in Research – Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

3 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

* Corresponding authors emails: matthew.wodrich@epfl.ch, alberto.fabrizio@epfl.ch, clemence.corminboeuf@epfl.ch

DOI10.24435/materialscloud:s0-yx [version v1]

Publication date: Aug 13, 2020

How to cite this record

Matthew D. Wodrich, Alberto Fabrizio, Benjamin Meyer, Clemence Corminboeuf, Data-powered augmented volcano plots for homogeneous catalysis, Materials Cloud Archive 2020.91 (2020), https://doi.org/10.24435/materialscloud:s0-yx

Description

Transitioning from small-scale to big-data studies has the potential to reveal new layers of intricacy that better facilitate and rationalize catalytic behavior. 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 a type of “augmented” volcano plot, the energetic profile similarity (EPSim) map, 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 species lying closely 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 than cobalt/rhodium catalysts and have profiles that more closely match the ideal thermodynamic profile. Reconstituted molecular volcano plots confirm the findings of the EPSim maps by showing that hydroformylation thermodynamics are governed by two distinct volcano shapes, one for iridium catalysts and a second for cobalt/rhodium species.

Materials Cloud sections using this data

Files

File name	Size	Description
AUGMENTED_VOLCANO_DATA.tar.gz MD5md5:4ce6805c60d374a859797456e288e94d	2.7 MiB	Tar Ball containing all the data.
README.txt MD5md5:77d3b6a791eaa021e4da6f2dfc0b3e6c	2.7 KiB	README file describing in details the content of the tar ball.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Homogeneous Catalysis Augmented Volcano Plots Big Data EPSim Maps EPFL Hydroformilation MARVEL/DD1