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Energy storage properties of a two-dimensional TiB4 monolayer

文献类型：期刊论文

作者Liu, Zhiyang1,2; Wu, Erdong1; Li, Jiangxu1,2; Liu, Shi1
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2019-06-28
卷号21期号:24页码:13151-13156
ISSN号1463-9076
DOI10.1039/c9cp01864f
通讯作者Liu, Shi(sliu@imr.ac.cn)
英文摘要Herein, 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.
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000472214000040
出版者ROYAL SOC CHEMISTRY
源URL[http://ir.imr.ac.cn/handle/321006/133879]  
专题金属研究所_中国科学院金属研究所
通讯作者Liu, Shi
作者单位1.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
推荐引用方式
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.

入库方式： OAI收割

来源：金属研究所

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