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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
发表期刊INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷号41期号:48页码:22668-22676
文章类型Article
摘要Recognition 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.
关键词Bh4- Reaction Mechanism Ab Initio Hydrolysis Dihydrogen Bonding
WOS标题词Science & Technology ; Physical Sciences ; Technology
关键词[WOS]BOROHYDRIDE FUEL-CELLS ; SODIUM-BOROHYDRIDE ; NABH4 ; OXIDATION ; CATALYST ; STORAGE ; BONDS ; DYNAMICS ; SYSTEMS
收录类别SCI
语种英语
WOS研究方向Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号WOS:000391077400007
引用统计
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6185
专题青海盐湖研究所知识仓储
盐湖资源与化学实验室
作者单位1.Chinese Acad Sci, Inst Salt Lakes, Xining 810008, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式
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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