Single-Boron Catalysts for Nitrogen Reduction Reaction

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

Research output: Contribution to journalArticleResearchpeer-review

45 Citations (Scopus)

Abstract

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
Volume141
Issue number7
DOIs
Publication statusPublished - 1 Jan 2019

Cite this

Liu, Chuangwei ; Li, Qinye ; Wu, Chengzhang ; Zhang, Jie ; Jin, Yonggang ; Macfarlane, Douglas R. ; Sun, Chenghua. / Single-Boron Catalysts for Nitrogen Reduction Reaction. In: Journal of the American Chemical Society. 2019 ; Vol. 141, No. 7. pp. 2884-2888.
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Single-Boron Catalysts for Nitrogen Reduction Reaction. / Liu, Chuangwei; Li, Qinye; Wu, Chengzhang; Zhang, Jie; Jin, Yonggang; Macfarlane, Douglas R.; Sun, Chenghua.

In: Journal of the American Chemical Society, Vol. 141, No. 7, 01.01.2019, p. 2884-2888.

Research output: Contribution to journalArticleResearchpeer-review

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AU - Liu, Chuangwei

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AU - Wu, Chengzhang

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AB - 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.

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