First-principles study on the methane adsorption properties by Ti-modified graphyne

doi:10.1002/qua.26811

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	First-principles study on the methane adsorption properties by Ti-modified graphyne
	Xu, Wenhui 1; Chen, Yuhong 1,2; Zhao, Yingjie 1; Zhang, Meiling 1; Tian, Ranran 1; Zhang, Cairong 1,2
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2021-08
卷号	121 期号:24
关键词	a first-principles adsorption properties graphyne methane
ISSN号	0020-7608
DOI	10.1002/qua.26811
英文摘要	Graphyne (GY) is an allotrope composed of sp and sp(2) hybridized carbon atoms. In this paper, the adsorption performance of Ti-modified GY (Ti-GY) system on the adsorption of CH4 molecules is studied based on first principles. The study found that the most stable adsorption site for Ti atoms is the six-membered carbon ring pore site. There is a strong ionic interaction between the two, and the Ti-GY system structure remains stable during the adsorption of CH4 molecules. A single Ti-modified GY can adsorb 7 CH4 molecules on one side, and the adsorption structure is stratified, with average adsorption energy of -0.298 eV, and an adsorption capacity of 0.369 g g(-1); two Ti-modified GY adsorbs 14 CH4 molecules on double-sided, the average adsorption energy is about -0.300 eV, and the adsorption capacity reaches 0.484 g g(-1). The first layer of CH4 molecules is adsorbed, which is mainly affected by the Ti atoms. There is a strong Coulomb interaction between it and Ti. With the increase of CH4 molecules, the adsorption energy decreases; While the second layer of CH4 molecules is due to the distance Ti atoms are far away, At this time, the interaction between the CH4 molecules and the substrate is mainly the electrostatic interaction between the positively charged CH4 molecules and the negatively charged GY and the van der Waals interaction between the CH4 molecules. The adsorption performance of CH4 molecules is closely related to the pore size of the two-dimensional adsorbent. When the pore size is small, the interaction between molecules is enhanced and the average adsorption energy is larger. On the contrary, the larger the pore size, the higher the adsorption capacity.
WOS研究方向	Chemistry ; Mathematics ; Physics
语种	英语
出版者	WILEY
WOS记录号	WOS:000687758100001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/148597]
专题	理学院
作者单位	1.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China; 2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou, Peoples R China
推荐引用方式 GB/T 7714	Xu, Wenhui,Chen, Yuhong,Zhao, Yingjie,et al. First-principles study on the methane adsorption properties by Ti-modified graphyne[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2021,121(24).
APA	Xu, Wenhui,Chen, Yuhong,Zhao, Yingjie,Zhang, Meiling,Tian, Ranran,&Zhang, Cairong.(2021).First-principles study on the methane adsorption properties by Ti-modified graphyne.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,121(24).
MLA	Xu, Wenhui,et al."First-principles study on the methane adsorption properties by Ti-modified graphyne".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 121.24(2021).