期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 551, 期 -, 页码 67-71出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2012.10.067
关键词
Hydrogen storage; First-principles calculation; TiC
资金
- National Nature Science Fund of China [51071097]
- Fundamental Research Funds for the Central Universities [11QG67]
In this work, the first principles calculation has been performed to study the hydrogen storage in non-stoichiometric TiCx. It is found that hydrogen absorption in stoichiometric TiC is energetically unfavorable, while it is favorable in non-stoichiometric TiCx. This indicates that the existence of carbon vacancies is essential for hydrogenation storage in TiCx. At the same time, multiple hydrogen occupancy of the vacancy has been confirmed and it is calculated that as many as four hydrogen atoms can be trapped by a carbon vacancy. These absorbed hydrogen atoms tend to uniformly distribute around the vacancy. However, it is also found that the diffusion of hydrogen atoms in TiCx is difficult, especially in TiCx with high x. (C) 2012 Elsevier B. V. All rights reserved.
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