First-Principles Study of Oxygen Evolution Reaction on the Oxygen-Containing Species Covered Co.sup.II-Exposing Co.sub.3O.sub.4 Surface

• Published in: Catalysis letters Vol. 145; no. 5; pp. 1169 - 1176
• Main Authors: Zhang, Pengxiang, Dong, Yue, Kou, Yongli, Yang, Zuoyin, Li, Yaping, Sun, Xiaoming
• Format: Journal Article
• Language: English
• Published: Springer 01.05.2015
• Subjects: Comparative analysis; Monomolecular films; Spinel group
• ISSN: 1011-372X; 1572-879X
• DOI: 10.1007/s10562-015-1512-9

The first-principles calculations were used to investigate the oxygen evolution reaction (OER) on the (100) surface of the spinel Co.sub.3O.sub.4, a high-performance oxidation catalyst. We compared the OER activities by the free-energy changes on three different covered surfaces including (i) clean, (ii) 0.5 monolayer O covered, and (iii) 0.5 monolayer OH covered surfaces, and the computed overpotential (η) for the three surfaces followed the order: O covered (η = 0.45 V) <OH covered (0.93 V) <clean (1.82 V). Furthermore, the influence of activities was analyzed by Bader charge, which showed that the Co Bader charge on the O/OH covered (100) surface was more than that on the clean surface. Based the above analysis, the O-containing species covered Co.sub.3O.sub.4 (100) surface exhibited better OER catalytic performance than that of the clean surface in the OER cycle.