Volcano plots used for first time in homogeneous catalysis

Highly popular in heterogeneous catalysis, a volcano plot is a scatter-plot generated from a large data set obtained from calculations or experiments. Once constructed, these plots, which resemble the shape of a volcano, allow analysis and visualization of a material’s activity toward a chemical reaction. Publishing in Chemical Science, the lab of Clémence Corminboeuf at EPFL has shown for the first time that volcano plots can be equally useful in homogeneous catalysis, a situation in which the catalyst is in the same phase (i.e., a soluble catalyst where the reaction occurs in the liquid phase) as the reactant substances.

Based on their location on a volcano plot, it is possible to identify promising catalyst materials. Using simple descriptors, this allows scientists to efficiently screen for new materials with computers, as for example is the focus of NCCR MARVEL. The predictive power and the intuitive usage of volcano plots have made them indispensable in modern heterogeneous catalysis research. But, to date, these useful tools have been restricted to study heterogeneous catalysts.

The scientists studied a prototypical catalytic process, the Suzuki-Miyaura cross-coupling of olefins (awarded the 2010 Nobel Prize in Chemistry), as a proof of principle. Corminboeuf’s team modeled reactions using computational quantum mechanical modeling methods, which provided the data used to analyze the catalytic processes.

The scientists successfully showed that volcano plots describe and predict catalytic trends capably for this prototypical homogeneous catalytic reaction. Evaluating the findings, the authors conclude: “the development and validation of such a useful tool may greatly impact the manner in which potential catalysts are screened in silico prior to synthesis in the laboratory.”

This work was funded by the National Center of Competence in Research’s Materials’ Revolution: Computational Design and Discovery of Novel Materials (NCCR MARVEL) of the Swiss National Science Foundation (SNSF), and EPFL.

Reference

Busch M, Wodrich MD, Corminboeuf C. Linear Scaling Relationships and Volcano Plots in Homogeneous Catalysis – Revisiting the Suzuki Reaction. Chemical Science 02 September 2015. DOI: 10.1039/C5SC02910D.