A Simple Method To Locate the Optimal Adsorption Energy for the Best Catalysts Directly

In silico design of catalysts has made significant progress in recent decades. 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 the notation of 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; and (iii) many previous findings in ...