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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Transition metal atom (Ti, V, Mn, Fe, and Co) anchored silicene for hydrogen evolution reaction
Yongxiu Sun1, Aijian Huang1, Zhiguo Wang1
1School of Electronic Science and Engineering, Center for Public Security Technology, University of Electronic Science and Technology of China Chengdu 610054 P. R. China 201811022517@std.uestc.edu.cn zgwang@uestc.edu.cn.
Abstract:
Non-noble element catalysis for hydrogen evolution reaction (HER) is a promising pathway for mass hydrogen production through electrochemical water splitting. In this work, the catalytic performance of metal (alkali, alkali-earth, and transition metal) atoms anchored to silicene was investigated by density functional theory. Results showed that all the studied metal atoms are energetically favorably absorbed on the silicene with large binding energies. The pristine silicene is catalytically inert for HER, while the metal (Fe, V, Mn, Ti, Co, Ni, Be, and Cr) atom anchored silicene is catalytically active for HER with the calculated Gibbs free energies in the range between -0.09 and 0.18 eV, which is very close to the optimum value of 0.0 eV. These results suggested that the catalytic behavior of silicene can be effectively improved by metal adsorption. Such metal (Fe, V, Mn, Ti, Co, Ni, Be, and Cr) atom anchored silicenes can be used as potential catalysts for HER.
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