| Autor: |
Zhu, Zhouhao, Chen, Mengshan, Sun, Mingyuzhi, Wang, Jinhu, Zhou, Yingtang, Li, Xibao, Tao, Hengcong |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 11/21/2022, Vol. 24 Issue 43, p26776-26784, 9p |
| Abstrakt: |
To rapidly design nitrogen reduction reaction (NRR) electrocatalysts with superior activity and selectivity is a great challenge. Herein, we propose a simple mixture strategy including three screening steps and a descriptor to predict NRR electrocatalysts with outstanding activity and selectivity based on density functional theory (DFT). Twenty-eight candidate transition-metal dimers anchored on nitrogen-doped graphene were systematically investigated through our mixture strategy. The results show that VRu-NC exhibits a high NRR activity and suppression of the competitive hydrogen evolution reaction (HER) following the mixed mechanism with a favorable limiting potential (UL) of −0.21 V. Finally, the mechanism of the catalytic reaction pathway was investigated according to the profile of atomic orbitals and electronic properties. This work proposes a feasible strategy for rapid screening of the high-performance of double atomic electrocatalysts with excellent activity and selectivity for the NRR. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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