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作者
作者:Liao, JH (Liao, Ji-Hai)[1 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]; Yang, XB (Yang, Xiao-Bao)[1,2 ]
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文献类型:Article
摘要
Hydrogen storage with Ti decorated nano-materials is attributed to the d levels of Ti with unsaturated bonding, whose configuration significantly affects the system's stability and activity. Using first-principles calculations, we have investigated hydrogen adsorption and desorption on the Ti decorated defective graphene under various strains (from 0% to 15%), in which Ti atoms dispersing are energetically stable. According to the phase diagram, we showed that hydrogen uptake can be modulated as a function of chemical potential and strain, since the strain modifies the configuration of d levels, and consequently affects the binding between H-2 and Ti atom. Remarkably, Ti decorated defective graphene under 15% strain could be considered as an ideal media of hydrogen storage, in which the desorption temperature of H-2 is expected to be similar to 300 K at 0.5 atm. The control of strain is found to be dominant to the H-2 uptake, besides the temperature and pressure. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
关键词
作者关键词:Density functional theory; Graphene; Vacancy; Strain; Phase diagram
作者信息
通讯作者地址:Yang, XB (通讯作者)
 | S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
地址:
| [ 1 ] S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China |
| [ 2 ] Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou, Peoples R China |
电子邮件地址:scxbyang@scut.edu.cn
出版商
类别分类
研究方向:Chemistry; Electrochemistry; Energy & Fuels
Web of Science 类别:Chemistry, Physical; Electrochemistry; Energy & Fuels