期刊
CHEMICAL COMMUNICATIONS
卷 56, 期 63, 页码 8960-8963出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cc03723k
关键词
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资金
- Natural Science Foundation of China [91961120]
- Innovative and Entrepreneurial Doctor (World-Famous Universities) in Jiangsu Province
- Talent in Demand in the city of Suzhou
- Collaborative Innovation Center of Suzhou Nano Science Technology
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
- 111 Project
- Joint International Research Laboratory of Carbon-based Functional Materials and Devices
We consider here a novel two-dimensional catalyst M-3-C2N that we apply to electrocatalytic N(2)reduction. Using the PBE-D3 flavor of density functional theory (DFT), we studied 12 choices for the M(3)metal clusters to find two cases: homonuclear Rh-3-C2N and heteronuclear Co2Mo-C2N that are particularly promising for electrocatalytic reduction of N-2.
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