期刊
APPLIED SURFACE SCIENCE
卷 529, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2020.147183
关键词
Single-atom catalysts; Transition metal-porphyrin sheets; Ammonia synthesis; Density functional theory
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]
Single-atom catalysts (SACs) with active sites of transition metal-nitrogen (TMNx) centers are efficient for the electrochemical nitrogen reduction reaction (NRR), a sustainable strategy of ammonia synthesis, but the loading of active sites is relatively low due to the clustering of transition metal heteroatoms. Herein, 2D transition metal-porphyrin (TM-PP) sheets possessing high-loading intrinsic TMN4 centers were investigated to catalyze NRR using density functional theory (DFT). The results suggest that 5d TM-PP sheets are more efficient than 3d and 4d TM-PP sheets owing to their better capability of electron transfer, which is related to the screening effect induced by inner-shell electrons. Among them, as the most promising one, W-PP sheet possesses high mass loading of 38.33 wt% and low overpotential of 0.15 V, beneficial for catalyzing NRR with good selectivity.
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