| 论文题目 | Oxygen Reduction Reaction Mechanisms on Heteroatom-Doped Single-Walled Carbon Nanotube Catalysts: Insights from a Theoretical Study |
| 作 者 | ; Ying Wang,Wei Song, Meiqing Li,Zhijian Wu |
| 发表年度 | JUN 27 2019 |
| 刊物名称 | JOURNAL OF THE ELECTROCHEMICAL SOCIETY |
| 卷、期、页码 | 166; 10; F670-F678 |
| 影响因子 | |
| 论文摘要 | In this study density functional theory is employed to demonstrate the oxygen reduction reaction mechanisms on heteroatom-doped single-walled carbon nanotubes catalysts (SWCNTs). By systematical investigation on a series of doped SWCNTs, we declare that the best catalyst is N-doped SWCNT with the overpotential of 0.74 V. This is comparable to that of the traditional Pt catalyst. We show that the active sites are determined by charge distribution; the more positive the charge is on the site, the more favorable the site is for the adsorption of oxygen species. Also, we derive some descriptors for predicting the ORR activity of the doped SWCNTs, including ionization potential and band gap, as well as dipole moment of the catalysts. According to the linear relationship between the oxygen species we predict that the best chemical reactivity of doped SWCNT corresponds to Delta G*(OH) = 0.16 eV, which may be obtained by co-doping or defect/edge/curvature involving. This suggests that we can obtain highly efficient ORR catalysts by carefully designing heteroatom-doped SWCNTs. (C) 2019 The Electrochemical Society. |
| 全文链接 | https://iopscience.iop.org/article/10.1149/2.1071910jes |
| 附件地址 |
研究队伍