First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne
Xu, Wenhui1; Chen, Yuhong1,2; Song, Mingxia1; Liu, Xiaocong1; Zhao, Yingjie1; Zhang, Meiling1; Zhang, Cairong1,2
2020-04-16
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
卷号124期号:15页码:8110-8118
摘要

Graphdiyne (GDY) is a new carbon allotrope, composed of sp- and sp(2)-hybridized carbon atoms, which has a larger specific surface area and a unique pore structure in comparison with graphene. Based on a first-principles analysis, the effect of Ti modification on the adsorption of methane (CH4) by a GDY system was studied. The results indicated that modification with a Ti atom can significantly improve the CH4 adsorption properties of GDY. The macropore position on the alkyne chain is the most stable adsorption site. A GDY system modified using a single Ti atom (Ti-GDY) can adsorb 16 CH4 molecules on both sides, and the average adsorption energy can reach -0.225 eV/CH4. Furthermore, a GDY system modified using two Ti atoms (2Ti-GDY) can adsorb 24 CH4 molecules. The average adsorption energy is approximately -0.223 eV/CH4, and the CH4 storage capacity is 55.24 wt %. In the system, Ti and GDY are mainly connected by 2p-3d interactions between the C and Ti atoms. Hybridization between the CH4 molecule and the substrate, in addition to the is H and 3d Ti orbitals, also includes electrostatic interactions. The Ti atom is in a unique macropore position along the alkyne chain, providing sufficient adsorption space and adsorption sites for CH4. The positive electroconductivity of the CH4 surface decreases after adsorption, reducing the influence of repulsion between the CH4 molecules and inducing strong electrostatic interactions with the negatively charged GDY, all of which are beneficial for increasing the amount of adsorption.

关键词Adsorption Atoms Carbon Electrostatics Hydrocarbons Methane Molecules Pore structure Adsorption energies Adsorption properties Carbon allotropes Electroconductivity First-principles study Negatively charged Stable adsorption Storage properties
DOI10.1021/acs.jpcc.9b12009
收录类别SCI ; SCIE ; EI
语种英语
资助项目National Natural Science Foundation of China[51562022] ; Basic Scientific Research Foundation for Gansu Universities of China[05-0342]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号WOS:000526319300006
出版者AMER CHEMICAL SOC
EI入藏号20202208758968
EI主题词Titanium
EI分类号542.3 Titanium and Alloys - 701.1 Electricity: Basic Concepts and Phenomena - 802.3 Chemical Operations - 804 Chemical Products Generally - 804.1 Organic Compounds - 931.2 Physical Properties of Gases, Liquids and Solids - 931.3 Atomic and Molecular Physics
来源库WOS
引用统计
被引频次:15[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符https://ir.lut.edu.cn/handle/2XXMBERH/64231
专题省部共建有色金属先进加工与再利用国家重点实验室
理学院
通讯作者Chen, Yuhong
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
第一作者单位理学院
通讯作者单位理学院;  省部共建有色金属先进加工与再利用国家重点实验室
第一作者的第一单位理学院
推荐引用方式
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Xu, Wenhui,Chen, Yuhong,Song, Mingxia,et al. First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2020,124(15):8110-8118.
APA Xu, Wenhui.,Chen, Yuhong.,Song, Mingxia.,Liu, Xiaocong.,Zhao, Yingjie.,...&Zhang, Cairong.(2020).First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne.JOURNAL OF PHYSICAL CHEMISTRY C,124(15),8110-8118.
MLA Xu, Wenhui,et al."First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne".JOURNAL OF PHYSICAL CHEMISTRY C 124.15(2020):8110-8118.
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