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A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts
Zhang Hui1; Liu Gui-Li2; Qi Ke-Zhen1; Zhang Guo-Ying1; Xiao Ming-Zhu1; Zhu Sheng-Long3
Corresponding AuthorZhang Hui(huizhangking@sina.com)
2010-04-01
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume19Issue:4Pages:6
AbstractExperiments on a ball milled mixture with a 1:1 molar ratio of LiNH2 and LiH with a small amount (1 mol %) of Ti-nano, TiCl3 and TiO2nano have revealed a superior catalytic effect on Li-N-H hydrogen storage materials. In the x-ray diffraction profiles, no trace of Ti-nano, TiCl3 and TiO2nano was found in these doped composites, by which we deduced that Ti atoms enter LiNH2 by partial element substitution. A first-principles plane-wave pseudopotential method based on density functional theory has been used to investigate the catalytic effects of Ti catalysts on the dehydrogenating properties of LiNH2 system. The results show that Ti substitution can reduce the dehydrogenation reaction activation energy of LiNH2 and improve the dehydrogenating properties of LiNH2. Based on the analysis of the density of states and overlap populations for LiNH2 before and after Ti substitution, it was found that the stability of the system of LiNH2 is reduced, which originates from the increase of the valence electrons at the Fermi level (E-F) and the decrease of the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap (Delta EH-L) near E-F. The catalytic effect of Ti on the dehydrogenating kinetics of LiNH2 may be attributed to the reduction of average populations between N-H per unit bond length (nm(-1)), which leads to the reduction of the chemical bond strength of N-H.
KeywordLiNH2 first-principles calculation dehydrogenating properties Ti catalytic mechanism
Funding OrganizationNational High Technology Research & Development of China ; National Natural Science Foundation of China ; Education Bureau of Liaoning Province of China ; Shenyang Normal University
DOI10.1088/1674-1056/19/4/048601
Indexed BySCI
Language英语
Funding ProjectNational High Technology Research & Development of China[2009AA05Z105] ; National Natural Science Foundation of China[50671069] ; Education Bureau of Liaoning Province of China[2008S345] ; Education Bureau of Liaoning Province of China[2008511] ; Education Bureau of Liaoning Province of China[2007T165] ; Shenyang Normal University
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000276936200078
PublisherIOP PUBLISHING LTD
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102862
Collection中国科学院金属研究所
Corresponding AuthorZhang Hui
Affiliation1.Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China
2.Shenyang Univ Technol, Coll Construct Engn, Shenyang 110023, Peoples R China
3.Chinese Acad Sci, Inst Met Res, State Key Lab Corros & Protect, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Zhang Hui,Liu Gui-Li,Qi Ke-Zhen,et al. A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts[J]. CHINESE PHYSICS B,2010,19(4):6.
APA Zhang Hui,Liu Gui-Li,Qi Ke-Zhen,Zhang Guo-Ying,Xiao Ming-Zhu,&Zhu Sheng-Long.(2010).A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts.CHINESE PHYSICS B,19(4),6.
MLA Zhang Hui,et al."A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts".CHINESE PHYSICS B 19.4(2010):6.
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