A journey into computational catalysis

Enhancing catalytic materials is of paramount importance for an environmentally sustainable future.

Herein, we investigate the influence of different CeO2 surfaces in the water oxidation reaction.

DFT calculations were performed and the computational hydrogen electrode was used.

Our results show that surface orientation plays a crucial role in the catalytic activity for WOR.

(100), (110) and (111) promote specific electrochemistry reactions to yield different products.

This work offers helps to understand CeO2's ability to catalyze the WOR through different routes.