IMR OpenIR
Energy storage properties of a two-dimensional TiB4 monolayer
Liu, Zhiyang1,2; Wu, Erdong1; Li, Jiangxu1,2; Liu, Shi1
Corresponding AuthorLiu, Shi(sliu@imr.ac.cn)
2019-06-28
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:24Pages:13151-13156
AbstractHerein, the energy storage properties of TiB4 monolayers were studied within the density functional theory framework. Both CH4 and H-2 were chosen as adsorption molecules, and their interactions with a TiB4 sheet were investigated. TiB4 attracted gas molecules via open Ti sites, and each Ti atom could adsorb a maximum of two molecules. Via the electronic density of the states and atomic charge analysis, we found that the mechanism for gas adsorption was mainly electrostatic. For H-2 adsorption cases, orbital interactions also made contributions. As the combustion energy of one CH4 molecule is three times that of one H-2, the TiB4-2CH(4) compound can achieve the best equivalent gravimetric hydrogen density of 10.14 wt% with the average adsorption energy of 0.38 eV. Ab initio molecular dynamics calculations on this compound showed that there was no kinetic barrier during CH4 desorption. Moreover, the stacking of the TiB4 monolayers could weaken the energy storage capacity. Therefore, it should be avoided in practial usage. Based on the abovementioned results, the TiB4 monolayer was suggested to be a promising candidate for onboard energy storage.
DOI10.1039/c9cp01864f
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000472214000040
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/133880
Collection中国科学院金属研究所
Corresponding AuthorLiu, Shi
Affiliation1.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Liu, Zhiyang,Wu, Erdong,Li, Jiangxu,et al. Energy storage properties of a two-dimensional TiB4 monolayer[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(24):13151-13156.
APA Liu, Zhiyang,Wu, Erdong,Li, Jiangxu,&Liu, Shi.(2019).Energy storage properties of a two-dimensional TiB4 monolayer.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(24),13151-13156.
MLA Liu, Zhiyang,et al."Energy storage properties of a two-dimensional TiB4 monolayer".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.24(2019):13151-13156.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, Zhiyang]'s Articles
[Wu, Erdong]'s Articles
[Li, Jiangxu]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, Zhiyang]'s Articles
[Wu, Erdong]'s Articles
[Li, Jiangxu]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, Zhiyang]'s Articles
[Wu, Erdong]'s Articles
[Li, Jiangxu]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.