A first principles study on the synergistic catalytic mechanism of anion, cation ions in TiF3, TiCl3 catalysts for LiBH4 hydrogen-storage materials

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	A first principles study on the synergistic catalytic mechanism of anion, cation ions in TiF3, TiCl3 catalysts for LiBH4 hydrogen-storage materials
其他题名	A first principles study on the synergistic catalytic mechanism of anion, cation ions in TiF_3, TiCl_3 catalysts for LiBH_4 hydrogen-storage materials
	Liu GuiLi 1; Zhang GuoYing 2; Bao JunShan 3; Zhang Hui 2
	2014
发表期刊	ACTA PHYSICA SINICA
ISSN	1000-3290
卷号	63 期号:24
摘要	The synergistic catalytic mechanism of anion, cation ions in TiF3, TiCl3 catalysts for LiBH4 has been studied by first-principles method based on density functional theory. According to the results, Ti metal doping in LiBH4 is not easy realized with respect to halogen elements. Co-doping with transition metal and elements in halogen family is achieved easier than doping with Ti alone. For TiF3 catalyst, to achieve doping with one kind of element is helpful to doping with another kind of element, which accordingly results in the increase of doping concentration. Based on the analysis of the electronic structure, we find that doping with halogen element alone can reduce the stability of LiBH4; while doping with Ti alone leads to the rise of Fermi level; the introduction of defect energy level and the weakening of B-H bond; these may be responsible for improving greatly the desorption kinetics of LiBH4 by titanium halide catalysts. The improvement of the dehydrogenating kinetics of LiBH4 with titanium halide catalyst additives is mainly due to the B-H bond weakening, which makes H atom diffuse easily. For TiF3, TiCl3 catalysts, in the reversible desorption process of LiBH4, F and Ti have synergistic action for the B-H bond weakening, but the synergistic action of Cl and Ti is not obvious, this may be the reason for the advantage of TiF3 over TiCl3 in LiBH4 catalytic reaction.
关键词	1ST-PRINCIPLES REVERSIBILITY STABILITY DEFECTS LiBH4 hydrogen-storage materials first principles synergistic catalytic mechanism
收录类别	CSCD
语种	英语
资助项目	[National Natural Science Foundation of China] ; [Natural Science Foundation of Liaoning Province, China]
CSCD记录号	CSCD:5312826
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/158079
专题	中国科学院金属研究所
作者单位	1.沈阳大学 2.沈阳师范大学 3.中国科学院金属研究所
推荐引用方式 GB/T 7714	Liu GuiLi,Zhang GuoYing,Bao JunShan,et al. A first principles study on the synergistic catalytic mechanism of anion, cation ions in TiF3, TiCl3 catalysts for LiBH4 hydrogen-storage materials[J]. ACTA PHYSICA SINICA,2014,63(24).
APA	Liu GuiLi,Zhang GuoYing,Bao JunShan,&Zhang Hui.(2014).A first principles study on the synergistic catalytic mechanism of anion, cation ions in TiF3, TiCl3 catalysts for LiBH4 hydrogen-storage materials.ACTA PHYSICA SINICA,63(24).
MLA	Liu GuiLi,et al."A first principles study on the synergistic catalytic mechanism of anion, cation ions in TiF3, TiCl3 catalysts for LiBH4 hydrogen-storage materials".ACTA PHYSICA SINICA 63.24(2014).