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Issue 21, 2018
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Efficient nitrogen fixation to ammonia on MXenes

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Active catalysts for nitrogen fixation (N2-fixation) have been widely pursued through constant efforts for industrial applications. Here, we report a family of catalysts, MXenes (M2X: M = Mo, Ta, Ti, and W; X = C and N), for application in N2-fixation based on density functional theory calculations. We find that the catalytic performance of MXenes strongly depends on the reaction energy in each reaction step. More exothermic steps lead to higher catalytic performance in the course of N2-fixation. We show that the reaction energy in N2-fixation is strongly affected by the charge transfer: (1) if N atoms gain more electrons in a step, the reaction is exothermic with a larger reaction energy; (2) if N atoms lose electrons in a step, the reaction is endothermic in general. We further show that Mo2C and W2C are highly active for N2-fixation due to their exothermic reactions and strong charge transfer, which may be applicable in the chemical-engineering industry.

Graphical abstract: Efficient nitrogen fixation to ammonia on MXenes

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Publication details

The article was received on 02 Mar 2018, accepted on 04 May 2018 and first published on 05 May 2018

Article type: Paper
DOI: 10.1039/C8CP01396A
Citation: Phys. Chem. Chem. Phys., 2018,20, 14504-14512
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    Efficient nitrogen fixation to ammonia on MXenes

    M. Shao, Y. Shao, W. Chen, K. L. Ao, R. Tong, Q. Zhu, I. N. Chan, W. F. Ip, X. Shi and H. Pan, Phys. Chem. Chem. Phys., 2018, 20, 14504
    DOI: 10.1039/C8CP01396A

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