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Boosting Electrochemical Nitrogen Reduction Performance over Binuclear Mo Atoms on N-Doped Nanoporous Graphene: A Theoretical Investigation

Tianjin Key Lab of Advanced Functional Porous Materials, Institute for New Energy Materials and Low-Carbon Technologies, School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384, China
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Academic Editor: Bin Mu
Molecules 2019, 24(9), 1777; https://doi.org/10.3390/molecules24091777
Received: 28 March 2019 / Revised: 28 April 2019 / Accepted: 30 April 2019 / Published: 8 May 2019
(This article belongs to the Special Issue Structural Engineering of Nanoporous Materials)
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Abstract

Exploration of efficient catalysts is a priority for the electrochemical nitrogen reduction reaction (NRR) in order to receive a high product yield rate and faradaic efficiency of NH3, under ambient conditions. In the present contribution, the binding free energy of N2, NNH, and NH2 were used as descriptors to screen the potential NRR electrocatalyst among different single or binuclear transition metal atoms on N-doped nanoporous graphene. Results showed that the binuclear Mo catalyst might exhibit the highest catalytic activity. Further free energy profiles confirmed that binuclear Mo catalysts possess the lowest potential determining step (hydrogenation of NH2* to NH3). The improved activities could be ascribed to a down-shift of the density of states for Mo atoms. This investigation could contribute to the design of a highly active NRR electrocatalyst. View Full-Text
Keywords: nitrogen reduction reaction; single atom catalyst; binuclear atom catalyst; first principle calculation nitrogen reduction reaction; single atom catalyst; binuclear atom catalyst; first principle calculation
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Guo, R.; Hu, M.; Zhang, W.; He, J. Boosting Electrochemical Nitrogen Reduction Performance over Binuclear Mo Atoms on N-Doped Nanoporous Graphene: A Theoretical Investigation. Molecules 2019, 24, 1777.

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