中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Lithium Storage on Extended Graphynes : Predicted by DFT Calculations

文献类型:期刊论文

作者Zhao Han1,2; Zhou Lina2; Wei Dongshan2; Zhou Xinjian1; Shi Haofei2
刊名CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
出版日期2014-08-10
卷号35期号:8页码:1731-1738
关键词Graphyne Lithium Storage Density Functional Theory Adsorption Graph-n-yne
ISSN号0251-0790
DOI10.7503/cjcu20140317
英文摘要

Graphyne, which contains planar sheets equally occupied by sp(2) and sp carbon atoms, is a layered carbon allotrope. Since the length of the acetylene chains within graphyne can be variable by adjusting the number of acetylenic linkages (-C C-) between carbon hexagons, resulting in a family of graphyne-extended graphynes (i. e. graph-n-ynes). In this work, density functional theory (DFT) calculations were carried out to investigate the adsorption of lithium atoms on extended graphynes monolayers, and the results were compared to extrapolate the potential relationship between lithium storage capacity and the number of acetylenic linkages. The results show that further extending the acetylenic chains might not be helpful in achieving higher capacity. The longer acetylene chains result in the lower carbon atom density, as well as the lower stability of the carbon networks, which should be taken into consideration seriously. High-capacity Li storage as LiC3 in graphdiyne and graph-5-yne, was achieved, and the preferred adsorption sites for Li were identified computationally. With high Li storage capacity and structural advantages, these porous carbon materials are expected to be applied in efficient lithium storage.

资助项目West Light Foundation of the Chinese Academy of Sciences[Y32Z030H10] ; Key Scientific & Technological Projects of Chongqing, China[cstc2012ggC50002]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000340688500021
出版者HIGHER EDUCATION PRESS
源URL[http://119.78.100.138/handle/2HOD01W0/1396]  
专题太赫兹技术研究中心
微纳制造与系统集成研究中心
作者单位1.East China Jiaotong Univ, Coll Mech & Elect Engn, Nanchang 330013, Peoples R China
2.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China
推荐引用方式
GB/T 7714
Zhao Han,Zhou Lina,Wei Dongshan,et al. Lithium Storage on Extended Graphynes : Predicted by DFT Calculations[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2014,35(8):1731-1738.
APA Zhao Han,Zhou Lina,Wei Dongshan,Zhou Xinjian,&Shi Haofei.(2014).Lithium Storage on Extended Graphynes : Predicted by DFT Calculations.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,35(8),1731-1738.
MLA Zhao Han,et al."Lithium Storage on Extended Graphynes : Predicted by DFT Calculations".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 35.8(2014):1731-1738.

入库方式: OAI收割

来源:重庆绿色智能技术研究院

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