期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 124, 期 28, 页码 15295-15301出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c03899
关键词
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资金
- Guangdong Innovation Research Team for Higher Education [2017KCXTD030]
- High-level Talents Project of Dongguan University of Technology [KCYKYQD2017017]
- Engineering Research Center of None-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes [2016GCZX009]
- Australian Government
In contrast to the energy-extensive Haber-Bosch process, green production of ammonia (NH3) at ambient conditions remains as one of the main goals of the 21st century. In this work, we systematically studied single and double transition metal atoms (Fe, Co, Mo, Ru) anchored on graphyne (GY) for nitrogen (N-2) reduction by means of density functional theory (DFT). We demonstrated that Ru dimer anchored on two-dimensional (2D) GY exhibits superior catalytic activity for nitrogen reduction via an enzymatic pathway with the maximum free energy change (Delta G) of 0.43 eV. Our findings propose highly reactive catalytic materials for efficient N-2 reduction while highlighting the importance of double-atom catalysts for nitrogen reduction reaction (NRR).
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