Efficient nitrogen fixation to ammonia on MXenes

文献情報

出版日 2018-05-05

DOI 10.1039/C8CP01396A

インパクトファクター 3.676

著者

Mengmeng Shao, Wenzhou Chen, Kin Long Ao, Rui Tong, Qing Zhu, Iat Neng Chan, Weng Fai Ip, Xingqiang Shi, Hui Pan

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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