Author/Authors :
Li، نويسنده , , Li and Wei، نويسنده , , Zidong and Chen، نويسنده , , Siguo and Qi، نويسنده , , Xueqiang and Ding، نويسنده , , Wei and Xia، نويسنده , , Meirong and Li، نويسنده , , Rong and Xiong، نويسنده , , Kun and Deng، نويسنده , , Zihua and Gao، نويسنده , , Yuanyuan، نويسنده ,
Abstract :
The catalytic activity of β-MnO2 with high-index (2 1 1) and (2-2-1) surfaces for oxygen reduction (ORR) were studied using density functional theory (DFT). MnO2 (2-2-1) has a higher HOMO energy level and a higher electric conductivity than MnO2 (2 1 1). Thus, MnO2 (2-2-1) surface is more beneficial for electron transfer between the O2 and the catalyst. The calculation of the adsorption energies shows that the MnO2 (2 1 1) surface has a stronger interaction with the intermediate OH of the ORR than the MnO2 (2-2-1) surface. Therefore, the activity of MnO2 (2 1 1) is inferior to that of MnO2 (2-2-1) for ORR catalysis.
