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Hydrogen generation mechanism of BH4- spontaneous hydrolysis: A sight from ab initio calculation
Zhou, Yongquan1; Fang, Chunhui1; Fang, Yan1; Zhu, Fayan1; Liu, Hongyan1,2; Ge, Haiwen1
2016-12-28
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume41Issue:48Pages:22668-22676
SubtypeArticle
AbstractRecognition of the reaction mechanism of hydrogen generation by borohydrides hydrolysis can provide effective help for optimizing the reaction condition and catalyst design. In the present work, the underlying mechanisms of BH4- spontaneous hydrolysis under water deficiency (2 water molecules) and water-rich (4 water molecules) condition were elaborated by the second-order Moller-Plesset perturbation theory (MP2) at MP2/6-311++G(3df, 3pd) level of theory. The present theoretical calculations predicted that dihydrogen bonding plays an extremely important role in the process of BH4- hydrolysis, and H-2 is formed by a hydridic B-H hydrogen and a protic O-H hydrogen. The hydrogen generation mechanism of BH4- hydrolysis in water-rich condition may experience BH4- -> BH3(OH)(-), BH3(OH)(-) -> BH2(OH)(2)(-), BH2(OH)(2)(-) -> BH(OH)(3)(-) and BH(OH)(3)(-) -> B(OH)(4)(-) four steps. BH4- hydrolysis mechanism in water-deficiency condition includes four steps in two possible reaction pathways as the water molecules participate with the reaction in different steps. All those reaction pathways with the same first step (BH4- -> BH3(OH)(-)) and its the Rate Determining Step (RDS) of the whole reaction. BH4- spontaneous hydrolysis at neutral or weak alkaline should be in the acid-catalyzed mechanism. (C) 2016 Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC.
KeywordBh4- Reaction Mechanism Ab Initio Hydrolysis Dihydrogen Bonding
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS KeywordBOROHYDRIDE FUEL-CELLS ; SODIUM-BOROHYDRIDE ; NABH4 ; OXIDATION ; CATALYST ; STORAGE ; BONDS ; DYNAMICS ; SYSTEMS
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000391077400007
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/6185
Collection青海盐湖研究所知识仓储
盐湖资源与化学实验室
Affiliation1.Chinese Acad Sci, Inst Salt Lakes, Xining 810008, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Zhou, Yongquan,Fang, Chunhui,Fang, Yan,et al. Hydrogen generation mechanism of BH4- spontaneous hydrolysis: A sight from ab initio calculation[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2016,41(48):22668-22676.
APA Zhou, Yongquan,Fang, Chunhui,Fang, Yan,Zhu, Fayan,Liu, Hongyan,&Ge, Haiwen.(2016).Hydrogen generation mechanism of BH4- spontaneous hydrolysis: A sight from ab initio calculation.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,41(48),22668-22676.
MLA Zhou, Yongquan,et al."Hydrogen generation mechanism of BH4- spontaneous hydrolysis: A sight from ab initio calculation".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 41.48(2016):22668-22676.
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