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Energy storage properties of a two-dimensional TiB4 monolayer
Liu, Zhiyang; Wu, Erdong; Li, Jiangxu; Liu, Shi
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.
Indexed BySCI
Language英语
WOS IDWOS:000472214000040
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/80980
Collection中国科学院金属研究所
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.
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