A COMPARATIVE DFT STUDY OF CATALYTIC ACTIVITY OF MN02 (211) AND (2-2-1) SURFACE FOR OXYGEN REDUCTION REACTION
Structures and electronic properties of β-MnO2 with high-index surfaces (211) and (2-2-1) were studied by density functional theory (DFT). The catalytic activity of β-MnO2 (211) and (2-2-1) surfaces for ORR were investigated in the light of the first electron transfer and adsorption energy of intermediate. Compared with the MnO2 (211) surface, the MnO2 (2-2-1) has higher HOMO energy level and high electric conductivity. So, MnO2 (2-2-1) are more benefit for electron transfer between the O2 and catalyst MnO2. The adsorption energies calculation show that MnO2 (211) has stronger interaction with the intermediate OH of the ORR than MnO2 (2-2-1). The tardiness of OH desorption hinders the release of fresh surface active sits on the MnO2 (211) for subsequent reactions. Therefore the activity of MnO2 (211) is inferior to MnO2 (2-2-1) for catalysis of the ORR.
Oxygen reduction reaction MnO2 Alkaline Metal-air battery
Li Li Zidong Wei Siguo Chen Xueqiang Qi Wei Ding Meirong Xia
The State Key Laboratory of Power Transmission Equipment & System Security and New Technology, College of Chemistry and Chemical Engineering, Chongqing University, No. 174 Shazhengjie, Shapingba, Chongqing, 400044, China
国际会议
大连
英文
26
2012-05-28（万方平台首次上网日期，不代表论文的发表时间）