Single-atom catalysts modified by molecular groups for electrochemical nitrogen reduction

被引：0
作者：
Zengxi Wei
Yuchang Liu
Hongjie Liu
Shaopeng Wang
Minchen Hou
Liwei Wang
Dong Zhai
Shuangliang Zhao
Kefu Yu
Shaolong Zhang
机构：
[1] Guangxi University,Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering
[2] Guangxi University,School of Marine Sciences, Coral Reef Research Center of China, Guangxi Laboratory on the Study of Coral Reefs in the South China Sea
[3] Guangxi Key Laboratory of Processing for Non-ferrous Metals and Featured Materials,MOE Key Laboratory of New Processing Technology for Non
[4] Southern Marine Science and Engineering Guangdong Laboratory (Zhuhai),ferrous Metals and Materials
[5] Shenzhen University,College of Chemistry and Environmental Engineering
[6] Shandong University,Institute of Molecular Sciences and Engineering, Institute of Frontier and Interdisciplinary Science
来源：
Nano Research | 2022年 / 15卷
关键词：
ammonia; nitrogen reduction reaction; single-atom catalysts (SACs); molecular groups; density functional theory (DFT) calculations;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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页码：9663 / 9669
页数：6
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