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Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds
Chen, Zheng1; Chen, Zhe-ning1; Wu, An-an1; Wu, Guo-tao2; Xiong, Zhi-tao2; Chen, Ping2; Xu, Xin1,3
关键词Hydrogen Storage Density Functional Theory Metal Borohydride
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2012-12-27
DOI10.1088/1674-0068/25/06/676-680
25期:6页:676-680
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]IMPROVED HYDROGEN RELEASE ; BASIS-SET ; BOROHYDRIDE ; DENSITY ; STORAGE ; LIB0.33N0.67H2.67 ; DESORPTION ; CHEMISTRY ; SYSTEM ; IMIDES
英文摘要Borohydrides have been recently hightlighted as prospective new materials due to their high gravimetric capacities for hydrogen storage. It is, therefore, important to understand the underlying dehydrogenation mechanisms for further development of these materials. We present a systematic theoretical investigation on the dehydrogenation mechanisms of the Mg-2(BH4)(2)(NH2)(2) compounds. We found that dehydrogenation takes place most likely via the intermolecular process, which is favorable both kinetically and thermodynamically in comparison with that of the intramolecular process. The dehydrogenation of Mg-2(BH4)(2)(NH2)(2) initially takes place via the direct combination of the hydridic H in BH4- and the protic H in NH2-, followed by the formation of Mg-H and subsequent ionic recombination of Mg-H delta-center dot center dot center dot H delta+-N.
语种英语
WOS记录号WOS:000315663700009
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被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143095
专题中国科学院大连化学物理研究所
作者单位1.Xiamen Univ, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, State Key Lab Phys Chem Solid Surface, Xiamen 361005, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Fudan Univ, Ctr Chem Energy Mat, Dept Chem,MOE Lab Computat Phys Sci, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 200433, Peoples R China
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Chen, Zheng,Chen, Zhe-ning,Wu, An-an,et al. Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2012,25(6):676-680.
APA Chen, Zheng.,Chen, Zhe-ning.,Wu, An-an.,Wu, Guo-tao.,Xiong, Zhi-tao.,...&Xu, Xin.(2012).Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds.CHINESE JOURNAL OF CHEMICAL PHYSICS,25(6),676-680.
MLA Chen, Zheng,et al."Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds".CHINESE JOURNAL OF CHEMICAL PHYSICS 25.6(2012):676-680.
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