First-Principles Study on Methane Adsorption Performance of Ti-Modified Porous Graphene

doi:10.1002/pssb.202100168

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	First-Principles Study on Methane Adsorption Performance of Ti-Modified Porous Graphene
	Zhao, Yingjie 1; Chen, Yuhong 1,2; Xu, Wenhui 1; Zhang, Meiling 1; Zhang, Cairong 1,2
刊名	PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
	2021-08
卷号	258 期号:11
关键词	adsorption CH4 porous graphene Ti-modified materials
ISSN号	0370-1972
DOI	10.1002/pssb.202100168
英文摘要	Porous graphene (PG) is an important candidate material for energy gas adsorption and storage due to its large specific surface area and low mass. Herein, based on first-principles density functional theory, the adsorption performances of PG and titanium-modified porous graphene (Ti-PG) systems on methane (CH4) molecules are investigated. It is discovered that the optimal adsorption position of a single CH4 molecule on PG is the center C-ring pore, and the adsorption energy is -0.228 eV. In the Ti-PG system, the best position for Ti atom modification is the PG center pore, with a binding energy of -3.603 eV. When two Ti atoms modify the PG system, 24 CH4 molecules can be adsorbed on both sides, the adsorption amount of CH4 can reach 54.7 wt%, and the average adsorption energy is -0.207 eV. After the adsorption of CH4 molecules, the electrostatic interaction between the overall electronegative CH4 molecules and the electropositive Ti atom, the electrostatic interaction between the electropositive surface CH4 molecules and the PG substrate, and the van der Waals force due to the polarity of CH4 molecules create synergistic effects, which improve the CH4 adsorption performance of the Ti-PG system.
WOS研究方向	Physics
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000679839400001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/148572]
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 730050, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Yingjie,Chen, Yuhong,Xu, Wenhui,et al. First-Principles Study on Methane Adsorption Performance of Ti-Modified Porous Graphene[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,2021,258(11).
APA	Zhao, Yingjie,Chen, Yuhong,Xu, Wenhui,Zhang, Meiling,&Zhang, Cairong.(2021).First-Principles Study on Methane Adsorption Performance of Ti-Modified Porous Graphene.PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,258(11).
MLA	Zhao, Yingjie,et al."First-Principles Study on Methane Adsorption Performance of Ti-Modified Porous Graphene".PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 258.11(2021).