| 论文题目 | Cu Doped Crystalline Carbon-Conjugated g-C3N4, a Promising Oxygen Reduction Catalyst by Theoretical Study |
| 作 者 | ; Yuewen Yang,Cong Yin, Kai Li,Hao Tang,Ying Wang,Zhijian Wu |
| 发表年度 | JUL 16 2019 |
| 刊物名称 | JOURNAL OF THE ELECTROCHEMICAL SOCIETY |
| 卷、期、页码 | 166; 12; F755-F759 |
| 影响因子 | |
| 论文摘要 | The single atom supported by carbon nitride (g-C3N4) materials, as efficient substitutes for platinum catalysts, recently have attracted extensive attention. Owing to poor electron mobility, g-C3N4 suffers from unavoidable energy loss, while g-C3N4 with crystalline carbons (g-C3N4/C) can enhance electron transfer. In this study, single Cu atom doped g-C3N4 (Cu/g-C3N4) and g-C3N4/C (Cu/gC(3)N(4)/C) are investigated by using the density functional method. Our study indicated that they are stable thermodynamically. ORR intermediates have weakened adsorption energies in Cu/g-C3N4/C compared with Cu/g-C3N4. ForCu/g-C3N4, the rate-determining step is O-2 hydrogenation to form OOH with an energy barrier of 0.40 eV, similar to 0.39 eV for Pd/g-C3N4. Compared with Cu/gC(3)N(4), Cu/g-C3N4/C shows higher catalytic activity. For Cu/g-C3N4/C, the energy barrier at the rate-determining step is 0.15 eV, smaller than 0.40 eV for Cu/g-C3N4, and much smaller than 0.80 eV for Pt (111). Meanwhile, the predicted working potential is 0.57 V for Cu/g-C3N4/C, also larger than 0.22 V for Cu/g-C3N4. Thus, the introduced crystalline carbons on Cu/C3N4/C enhances not only electron conduction but also catalytic activity. |
| 全文链接 | https://iopscience.iop.org/article/10.1149/2.0731912jes |
| 附件地址 |
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