Facet‐Dependent Oxygen Reduction Reaction Activity on the Surfaces of Co<sub>3</sub>O<sub>4</sub>
Qian Liu, Bin Yu, Xiaobin Liao, Yan Zhao
Abstract
The mechanisms for oxygen reduction reaction (ORR) on the naturally exposed (110) and (111) surfaces of Co 3 O 4 have been investigated with density functional theory (DFT) calculations. Depending on the vertical cutting place, there are type A and B surfaces for each of the (110) and (111) surfaces of Co 3 O 4 . Our DFT calculations reveal that the Co 3 O 4 (110) type B and (111) type B surfaces have ORR catalytic activities. In addition, the ORR activity on the (110) type B surface is better than the (111) type B surface. The rate‐determining step on both surfaces is thermodynamically depending on the *OH desorption process. If the solvation effects are taken into accounts, the chemically adsorbed water molecules enhance the ORR activity. According to the barrier heights calculations, O 2 → *O 2 → *OOH → *O + H 2 O → *OH → H 2 O route is the most favorable ORR pathway.