First-principle Study on the Effect of Surface Groups on the Adsorption of NO by Ti3C2Tx
QIU Yi1,2, ZOU Jiangfeng2, MA Zhiwei2, LUO Qiang1,2,*, LIU Zhonghua3, CHEN Yang4, DAI Yifei2
1 School of Sciences, Southwest Petroleum University, Chengdu 610500, China 2 School of Electrical Engineering and Information, Southwest Petroleum University, Chengdu 610500, China 3 School of Information, Southwest Petroleum University, Nanchong 637001, Sichuan, China 4 School of Electronic Information Engineering, China West Normal University, Nanchong 637000, Sichuan, China
Abstract: In this work, based on the first-principles method of density functional theory, five models of Ti3C2O2, Ti3C2O1.5(OH)0.5, Ti3C2O(OH), Ti3C2O1.5F0.5 and Ti3C2OF were constructed. The effect of different groups on the adsorption of NO on Ti3C2Tx were studied from the geometric structure, charge transfer and electronic properties. The results show that: compared with the -O group, Ti3C2Tx 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 Ti3C2Tx 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 Ti3C2Tx 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 Ti3C2Tx detection or shielding to NO, and also provide ideas for the surface modification of Ti3C2Tx.
通讯作者:
*罗强,西南石油大学理学院教授、硕士研究生导师。2000年重庆大学应用物理专业本科毕业,2005年重庆大学凝聚态物理专业硕士毕业,目前主要从事凝聚态理论及纳米材料计算等方面的研究工作,发表论文50余篇,包括《物理学报》、Computational Materials Science、Chinese Physics B、Journal of Optoelectronics and Advanced Materials、Materials Research Innovations等。93414722@qq.com; luoqiang@swpu.edu.cn
作者简介: 邱毅,西南石油大学理学院副教授、硕士研究生导师。2002年西南师范大学物理教育专业本科毕业,2011年四川大学电子信息工程学院光学专业博士毕业。目前主要从事材料物理计算、光学等方面的研究工作。发表论文20余篇,包括Nanoscale、Optics & Laser Technology、Optik、Journal of Nanoelectronics and Optoelectronics等。
引用本文:
邱毅, 邹江峰, 马智炜, 罗强, 刘忠华, 陈洋, 代逸飞. 表面基团对Ti3C2Tx吸附NO性能影响的第一性原理研究[J]. 材料导报, 2024, 38(5): 22060163-5.
QIU Yi, ZOU Jiangfeng, MA Zhiwei, LUO Qiang, LIU Zhonghua, CHEN Yang, DAI Yifei. First-principle Study on the Effect of Surface Groups on the Adsorption of NO by Ti3C2Tx. Materials Reports, 2024, 38(5): 22060163-5.
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2024, Vol. 38 
