标题：A density functional theory study of the oxygen reduction reaction on the (111) and (100) surfaces of cobalt(II) oxide
作者：Qin, Bangchang; Tian, Yang; Zhang, Pengxiang; Yang, Zuoyin; Zhang, Guoxin; Cai, Zhao; Li, Yaping
作者机构：[Qin, Bangchang; Tian, Yang; Zhang, Pengxiang; Yang, Zuoyin; Cai, Zhao; Li, Yaping] Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beiji 更多
通讯作者：Li, YP;Li, Yaping
通讯作者地址：[Li, YP]Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China.
来源：PROGRESS IN REACTION KINETICS AND MECHANISM
关键词：Cobalt(II) oxide; oxygen reduction reaction; density functional theory;; Bader charge; theory overpotential
摘要：Density functional theory calculations were employed to investigate the electrochemical oxygen reduction reaction on the (111) and (100) surfaces of cobalt(II) oxide. Different mechanisms were applied to evaluate the oxygen reduction reaction performance of cobalt(II) oxide structures in terms of the Gibbs free energy and density of states. A variety of intermediate structures based on associative and dissociative mechanisms were constructed and optimized. As a result, we estimated the catalytic activity by calculating the free energy of the intermediates and constructing free energy diagrams, which suggested that the oxygen reduction reaction Gibbs free energy on cobalt(II) oxide (111) and (100) surfaces based on the associative mechanism is smaller than that based on the dissociative mechanism, demonstrating that the associative mechanism should be more likely to be the oxygen reduction reaction pathway. Moreover, the theoretical oxygen reduction reaction activity on the cobalt(II) oxide (111) surface was found to be higher than that on the cobalt(II) oxide (100) surface. These results shed light on the rational design of high-performance cobalt(II) oxide oxygen reduction reaction catalysts.