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Issue 3, 2019
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A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation

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Abstract

N2 fixation is one of the most challenging tasks in chemistry. Recently, tremendous efforts have been devoted to transition metal-based materials. However, metal-free catalysts for N2 conversion have been rarely explored. Here, by using density functional theory, we predict, for the first time that a single B-atom decorated BN edge (B@BN) can act as a metal-free catalyst for the conversion of an N2 molecule to NH3 under ambient conditions. N2 fixation on the B@BN edge exhibits an extremely low overpotential of only 0.13 V through a distal mechanism. Moreover, fast removal of the produced NH3 molecule is observed with an uphill Gibbs free energy change of only 0.35 V, which is lower than those of ever-reported electrocatalysts such as Mo-doped BN and 2D Mxene. Our findings highlight a novel single atom metal-free catalyst for N2 fixation, providing a cost-efficient process for sustainable NH3 production.

Graphical abstract: A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation

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Publication details

The article was received on 15 Nov 2018, accepted on 11 Dec 2018 and first published on 11 Dec 2018


Article type: Paper
DOI: 10.1039/C8CP07064D
Citation: Phys. Chem. Chem. Phys., 2019,21, 1110-1116
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    A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation

    X. Mao, S. Zhou, C. Yan, Z. Zhu and A. Du, Phys. Chem. Chem. Phys., 2019, 21, 1110
    DOI: 10.1039/C8CP07064D

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