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Updated: Jan 31, 2026

Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis
Published on: January 6, 2016
A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation
1School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology, Gardens Point Campus, Brisbane, QLD 4001, Australia. aijun.du@qut.edu.au.
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.
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