Prediction of optimal catalysts for a given chemical reaction

TL;DR

This paper uncovers a correlation between a bond energy descriptor and the enthalpy change in catalyzed reactions, proposing a model to predict optimal catalysts and accelerate in silico discovery.

Contribution

It introduces a novel correlation between bond energy descriptors and reaction enthalpy, providing a new quantitative model for catalyst prediction.

Findings

Correlation between EMX and reaction enthalpy established

Model applicable to various industrial and energy-related reactions

Potential to accelerate catalyst discovery through in silico methods

Abstract

We reveal a correlation between the M-X bond energy descriptor EMX for the optimal catalyst in a family of stoichiometry MiXj, and an intensive quantity defined as the standard enthalpy of the catalyzed reaction normalized to one mole of element X transferred by this reaction from reactants to products. M is a transition element, and the stoichiometry MiXj is fixed at the solid/fluid interface by the reaction conditions. We illustrate this for a relevant set of reactions involved in solar energy and industrial applications such as oxygen evolution, oxygen reduction and hydrogen evolution in electrolysis, hydrodesulfurization of thiophene, methanation of CO, hydrogenations of aromatics and alkenes, selective oxidation of methane, and ammonia synthesis and decomposition. We propose a quantitative model to explain this unexpected connection: this key finding and its interpretation should accelerate in silico discovery of catalysts.