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Issue 7, 2020
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The identification of optimal active boron sites for N2 reduction

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Abstract

Identifying the nature of active centers and structure–performance correlations is of fundamental importance for the successful design of more energy-efficient and/or selective catalysts. Recently, the studies of metal-free catalysts containing sp2- or sp3-hybridized B sites have displayed an attractive prospect for N2 reduction but have obscured the nature of the optimal active B species. Herein, with the aid of first-principles calculations, we explicitly disclose that sp2-hybridized B is the optimal species for providing high activity for N2 reduction and particularly outstanding capability to suppress the competing hydrogen evolution reaction. Specifically, the system with B substituting an edge N atom in the cavity of C2N is proposed to be highly promising for N2 reduction under mild conditions. The developed comprehensive insight is of clear significance for the rational design of advanced catalysts for NH3 synthesis under mild conditions.

Graphical abstract: The identification of optimal active boron sites for N2 reduction

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Supplementary files

Article information


Submitted
14 Dec 2019
Accepted
20 Jan 2020
First published
21 Jan 2020

J. Mater. Chem. A, 2020,8, 3910-3917
Article type
Paper

The identification of optimal active boron sites for N2 reduction

H. Yin, L. Gan and P. Wang, J. Mater. Chem. A, 2020, 8, 3910
DOI: 10.1039/C9TA13700A

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