@article{Wei2022, 
author = {Zengxi Wei and Yuchang Liu and Hongjie Liu and Shaopeng Wang and Minchen Hou and Liwei Wang and Dong Zhai and Shuangliang Zhao and Kefu Yu and Shaolong Zhang},
title = {Single-atom catalysts modified by molecular groups for electrochemical nitrogen reduction},
year = {2022},
journal = {Nano Research},
volume = {15},
number = {10},
pages = {9663-9669},
keywords = {ammonia, nitrogen reduction reaction, single-atom catalysts (SACs), molecular groups, density functional theory (DFT) calculations},
url = {https://www.sciopen.com/article/10.1007/s12274-022-4550-9},
doi = {10.1007/s12274-022-4550-9},
abstract = {Electrochemical nitrogen reduction reaction (eNRR) is one of the most important chemical reactions for the production of ammonia under ambient environment. However, the lack of in-depth understanding of the structure-activity relationship impedes the development of high-performance catalysts for ammonia production. Herein, the density functional theory (DFT) calculations are performed to reveal the structure–activity relationship for the single-atom catalysts (SACs) supported on g-C3N4, which is modified by molecular groups (i.e., H, O, and OH). The computational results demonstrate that the W-based SACs are beneficial to produce ammonia with a low limiting potential (UL). Particularly, the W-OH@g-C3N4 catalyst exhibits an ultralow UL of −0.22 V for eNRR. And the competitive eNRR selectivity can be identified by the dominant *N2 adsorption free energy than that of *H. Our findings provide a theoretical basis for the synthesis of efficient catalysts to produce ammonia.}
}