期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 40, 期 36, 页码 12063-12071出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2015.07.083
关键词
Density functional theory; Graphene; Vacancy; Strain; Phase diagram
资金
- NSFC [11474100, 51431001]
- Guangdong Natural Science Funds for Distinguished Young Scholars [2014A030306024]
- Fundamental Research Funds for the Central Universities [2015PT017, 2015ZP010]
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.
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