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Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3
Li, Wen2; Scheicher, Ralph H.3; Araujo, C. Moyses3; Wu, Guotao1; Blomqvist, Andreas3; Wu, Chenzhang1; Ahuja, Rajeev3; Feng, Yuan Ping2; Chen, Ping1
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2010-11-11
DOI10.1021/jp103708z
Volume114Issue:44Pages:19089-19095
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordINITIO DIRECT DYNAMICS ; AMMONIA-BORANE ; HYDROGEN STORAGE ; LITHIUM ; AMIDOBORANES ; RELEASE ; H-2 ; TRANSITION ; BONDS ; DFT
AbstractLithium amidoborane-ammonia borane (LiNH2BH3 center dot NH3BH3, LiAB center dot AB for short) was synthesized recently. Compared with lithium amidoborane (LiNH2BH3, LiAB for short) and ammonia borane (NH3BH3, AB for short), this new ammonia borane derivative has better dehydrogenation kinetics and releases 14.8 wt % hydrogen with peak temperatures at ca. 80 and 140 degrees C, respectively. In this report, first-principles calculations were employed to reveal the differences in dehydrogenation properties of AB, LiAB, and LiAB center dot AB. Furthermore, we attempted to correlate the crystal structure and electronic properties with dehydrogenation performance. The results show that Li+ cations play similar roles in LiAB center dot AB as in LiAB in destabilizing the B-H and N-H bonds, and the mechanism of the first-step dehydrogenation of LiAB center dot AB is likely via the dissociation and combination of hydridic H delta-(B) from LiAB molecule and protonic H delta+(N) from the adjacent AB molecule, rather than from the [LiAB] or [AB] layer alone, resulting in the desorption of H-2 at lower temperatures.
Language英语
WOS IDWOS:000283703500045
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142271
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore
3.Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden
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Li, Wen,Scheicher, Ralph H.,Araujo, C. Moyses,et al. Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2010,114(44):19089-19095.
APA Li, Wen.,Scheicher, Ralph H..,Araujo, C. Moyses.,Wu, Guotao.,Blomqvist, Andreas.,...&Chen, Ping.(2010).Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3.JOURNAL OF PHYSICAL CHEMISTRY C,114(44),19089-19095.
MLA Li, Wen,et al."Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3".JOURNAL OF PHYSICAL CHEMISTRY C 114.44(2010):19089-19095.
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