表面基团对Ti3C2Tx吸附NO性能影响的第一性原理研究

doi:10.11896/cldb.22060163

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Abstract In this work, based on the first-principles method of density functional theory, five models of Ti₃C₂O₂, Ti₃C₂O_1.5(OH)_0.5, Ti₃C₂O(OH), Ti₃C₂O_1.5F_0.5 and Ti₃C₂OF were constructed. The effect of different groups on the adsorption of NO on Ti₃C₂T_x were studied from the geometric structure, charge transfer and electronic properties. The results show that: compared with the -O group, Ti₃C₂T_x with low proportion of -OH and -F groups have higher adsorption energy and weaker charge transfer for NO, which is not conducive to the detection of NO and consis-tent with the experimental results. However, with the increase of the -OH and -F proportion, the adsorption energy decreases and increases respectively, the charge transfer is enhanced and weakened respectively. This indicates that -OH groups of high proportion are favorable for Ti₃C₂T_x to detect NO, while a high proportion of -F is unfavorable. At the same time, the curvature of Ti₃C₂O₂ becomes smaller at the extreme value of the band near the Fermi level, and the effective mass of the electron increases after NO adsorption. The result indicates that the -O group is beneficial for Ti₃C₂T_x to sense NO. In the process of geometric relaxation, NO molecule always uses N atom close to the substrate, and the adsorption distance is small. Moreover, the electron orbital of the nearest neighbor atom is hybridized, and the electron accumulation and dissipation are located at its two ends. The result indicates the bonds between the adsorbed nearest neighbor atoms are weak, and biased towards ions. The calculation results can provide theoretical guidance for Ti₃C₂T_x detection or shielding to NO, and also provide ideas for the surface modification of Ti₃C₂T_x.

Key words： two-dimensional material Ti₃C₂T_x NO adsorption density functional theory electronic property

Published: 10 March 2024 Online: 2024-03-18

CLC number:

O469

Fund:National Natural Science Foundation of China(51875091), and 2021 Nanchong City-Southwest Petroleum University City-School Science and Technology Strategic Cooperation Project(SXHZ008).

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	Articles by authors
	QIU Yi
	ZOU Jiangfeng
	MA Zhiwei
	LUO Qiang
	LIU Zhonghua
	CHEN Yang
	DAI Yifei

Cite this article:

QIU Yi,ZOU Jiangfeng,MA Zhiwei, et al. First-principle Study on the Effect of Surface Groups on the Adsorption of NO by Ti₃C₂T_x[J]. Materials Reports, 2024, 38(5): 22060163-5.

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http://www.mater-rep.com/EN/10.11896/cldb.22060163 OR http://www.mater-rep.com/EN/Y2024/V38/I5/22060163

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