Prediction of optimal catalysts for a given chemical reaction

Abstract

We reveal a correlation between the M–X bond energy descriptor E_MX for the optimal catalyst in a family of stoichiometry M_iX_j 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 M_iX_j 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 (XO), oxygen reduction (XO) and hydrogen evolution (XH) in electrolysis, hydrodesulfurization of thiophene (XS), methanation of CO (XC), hydrogenation of aromatics and alkenes (XC), selective oxidation of methane (XO), and ammonia synthesis and decomposition (XN). We propose a quantitative model to explain this unexpected connection: this key finding and its interpretation should accelerate in silico discovery of catalysts.