期刊
APPLIED SURFACE SCIENCE
卷 536, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2020.147706
关键词
Nitrogen reduction reaction; Density functional theory; Transition metal-N-x catalysts
类别
资金
- National Natural Science Foundation of China [51871107, 51631004]
- Key Scientific and Technological Research and Development Project of Jilin Province [20180201080GX]
- Top-notch Young Talent Program of China [W02070051]
- Chang Jiang Scholar Program of China [Q2016064]
- Fundamental Research Funds for the Central Universities
- Program for Innovative Research Team (in Science and Technology) in University of Jilin Province
- Program for JLU Science and Technology Innovative Research Team [2017TD-09]
This study systematically screened the capacity of W-N-3@beta-P as NRR catalysts by DFT, demonstrating excellent catalytic performance with potential applications for electrocatalytic NRR.
The nitrogen reduction reaction (NRR) becomes increasingly important while it is challenging processes in electrochemistry for the challenge to find the high-efficiency and high-selectivity catalysts. Herein, we systematically screened the capacity of a sequence of representative transition metal-N-3 (TM-N-3) centers supported on blue phosphorus (TM-N-3@beta-P) as NRR catalysts by using of density functional theory (DFT). Our results show that W-N-3 center supported on blue phosphorus (W-N-3@beta-P) exhibits an excellent catalytic performance with an ultra-low limiting potential of -0.02 V, while the competitive hydrogen evolution reaction (HER) can be suppressed on this catalyst. This work thus predicts W-N-3@beta-P has potential applications for electrocatalytic NRR.
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