First-principles study of hydrogen storage in non-stoichiometric TiC_x

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• 作者：Haimin Ding^a ; ^{haimin_ding@163.com} ; Xiaoliang Fan^a ; Chunyan Li^a ; Xiangfa Liu^b ; Dong Jiang^c ; Chunyang Wang^c
• 关键词：Hydrogen storage ; First-principles calculation ; TiC
• 刊名：Journal of Alloys and Compounds
• 出版年：2013
• 出版时间：25 February, 2013
• 年：2013
• 卷：551
• 期：Complete
• 页码：67-71
• 全文大小：710 K

文摘

In this work, the first principles calculation has been performed to study the hydrogen storage in non-stoichiometric TiC_x. It is found that hydrogen absorption in stoichiometric TiC is energetically unfavorable, while it is favorable in non-stoichiometric TiC_x. This indicates that the existence of carbon vacancies is essential for hydrogenation storage in TiC_x. 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 TiC_x is difficult, especially in TiC_x with high x.