化学
过电位
催化作用
石墨烯
选择性
金属
Atom(片上系统)
氮气
氮原子
合理设计
纳米技术
无机化学
物理化学
电极
电化学
有机化学
嵌入式系统
材料科学
计算机科学
群(周期表)
作者
Min Yan,Lakshitha Jasin Arachchige,Ani Dong,Xiao Li Zhang,Zhongxu Dai,Chenghua Sun
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2021-11-17
卷期号:60 (23): 18314-18324
被引量:24
标识
DOI:10.1021/acs.inorgchem.1c02946
摘要
Critically, the central metal atoms along with their coordination environment play a significant role in the catalytic performance of single-atom catalysts (SACs). Herein, 12 single Fe, Mo, and Ru atoms supported on defective graphene are theoretically deigned for investigation of their structural and electronic properties and catalytic nitrogen reduction reaction (NRR) performance using first-principles calculations. Our results reveal that graphene with vacancies can be an ideal anchoring site for stabilizing isolated metal atoms owing to the strong metal-support interaction, forming stable TMCx or TMNx active centers (x = 3 or 4). Six SACs are screened as promising NRR catalyst candidates with excellent activity and selectivity during NRR, and RuN3 is identified as the optimal one with an overpotential of ≥0.10 V via the distal mechanism.
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