Single-Boron Catalysts for Nitrogen Reduction Reaction

Chuangwei Liu, Qinye Li, Chengzhang Wu, Jie Zhang, Yonggang Jin, Douglas R. Macfarlane, Chenghua Sun

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141 Citations (Scopus)


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 π -back bonding. This results in the population of the N-N π∗ 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-MoS 2 are identified as the most promising NRR catalysts, offering excellent energy efficiency and selectivity against hydrogen evolution reaction.

Original languageEnglish
Pages (from-to)2884-2888
Number of pages5
JournalJournal of the American Chemical Society
Issue number7
Publication statusPublished - 1 Jan 2019

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