Jump to main content
Jump to site search

Issue 7, 2020
Previous Article Next Article

Prediction of optimal catalysts for a given chemical reaction

Author affiliations


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 (X[double bond, length as m-dash]O), oxygen reduction (X[double bond, length as m-dash]O) and hydrogen evolution (X[double bond, length as m-dash]H) in electrolysis, hydrodesulfurization of thiophene (X[double bond, length as m-dash]S), methanation of CO (X[double bond, length as m-dash]C), hydrogenation of aromatics and alkenes (X[double bond, length as m-dash]C), selective oxidation of methane (X[double bond, length as m-dash]O), and ammonia synthesis and decomposition (X[double bond, length as m-dash]N). We propose a quantitative model to explain this unexpected connection: this key finding and its interpretation should accelerate in silico discovery of catalysts.

Graphical abstract: Prediction of optimal catalysts for a given chemical reaction

Back to tab navigation

Supplementary files

Article information

30 Oct 2019
10 Feb 2020
First published
04 Mar 2020

Catal. Sci. Technol., 2020,10, 2069-2081
Article type

Prediction of optimal catalysts for a given chemical reaction

H. Toulhoat and P. Raybaud, Catal. Sci. Technol., 2020, 10, 2069
DOI: 10.1039/C9CY02196E

Social activity

Search articles by author