Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 141, Issue 7, Pages 2884-2888Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.8b13165
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Funding
- Australian Research Council (ARC) [DP130100268, DP140100193, FT130100076]
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Boron has been explored as p-block catalysts for nitrogen reduction reaction (NRR) by density functional theory. Unlike transition metals, on which the active centers need empty d orbitals to accept the lone-pair electrons of the nitrogen molecule, the sp(3) hybrid orbital of the boron atom can form B-to-N pi-back bonding. This results in the population of the N-N pi* orbital and the concomitant decrease of the N-N bond order. We demonstrate that the catalytic activity of boron is highly correlated with the degree of charge transfer between the boron atom and the substrate. Among the 21 concept-catalysts, single boron atoms supported on graphene and substituted into h-MoS2 are identified as the most promising NRR catalysts, offering excellent energy efficiency and selectivity against hydrogen evolution reaction.
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