In silico design of catalysts has made significant progress in recent decade. Arguably the best one among the used methods is to plot the activity against the adsorption energy of the key intermediate (Ead), usually leading to a volcano-shaped trend, on the peak of which the optimal adsorption energy (Eadopt) can be identified for locating the best catalyst. However, Eadopt has not been clearly understood, and its application for catalyst screening mainly relies on massive quantum-chemical calculations. Here, we derive a simple yet efficient method to estimate Eadopt in heterogeneous catalysis based on an elegant kinetic formulism expressed by chemical potentials and a generalized two-step model. With this method, (i) Eadopt can be estimated without quantum-chemical calculations, and one can even calculate it by hand from gas phase thermodynamic data; (ii) some important trends for catalyst design and optimal reaction conditions can be readily derived; (iii) many previous findings in reaction kinetics can be easily integrated in our formulism with clearer physical pictures. This work could pave a new way for efficient design of heterogeneous catalysts.

Simple method to locate the optimal adsorption energy for the best catalyst directly

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.