Open AccessFacet‐Dependent Oxygen Reduction Reaction Activity on the Surfaces of Co 3 O 4
Author(s) -
Liu Qian,
Yu Bin,
Liao Xiaobin,
Zhao Yan
Publication year - 2021
Publication title -
energy and environmental materials
Language(s) - English
Resource type - Journals
ISSN - 2575-0356
DOI - 10.1002/eem2.12081
Subject(s) - density functional theory , chemistry , desorption , adsorption , catalysis , solvation , oxygen , molecule , activation barrier , computational chemistry , organic chemistry
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.