Efficient nitrogen fixation to ammonia on MXenes

Physical Chemistry Chemical Physics : PCCP
Mengmeng ShaoHui Pan

Abstract

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.

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Citations

Sep 4, 2018·Physical Chemistry Chemical Physics : PCCP·Qinye LiChenghua Sun
Nov 6, 2018·Chemical Society Reviews·Jinbo PangMark H Rummeli
Jan 3, 2021·Journal of Colloid and Interface Science·Hongyan LiJingxiang Zhao
Nov 12, 2019·Chemical Reviews·Zhongheng FuRuifeng Zhang
Mar 18, 2021·ACS Applied Materials & Interfaces·Xingshuai LvThomas Frauenheim
Aug 10, 2021·Journal of Colloid and Interface Science·Xingwu ZhaiGuixian Ge
Oct 15, 2021·Chemical Society Reviews·Yingping PangZongping Shao

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Software Mentioned

Vienna ab initio simulation package ( VASP )

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