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Theoretical Studies on Dehydrogenation Reactions in Mg2(BH4)2(NH2)2 Compounds
Zheng Chen1, Zhe-ning Chen1, An-an Wu*1, Guo-tao Wu2, Zhi-taoXiong*2, Ping Chen2, Xin Xu3,4
1.State Key Laboratory for Physical Chemistry of Solid Surface, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Chin;2.Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;3.State Key Laboratory for Physical Chemistry of Solid Surface, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China;4.MOE Laboratory for Computatio
Abstract:
Borohydrides have been recently hightlighted as prospective new materials due to their high gravimetric capacities for hydrogen storage. It is, therefore, important to under-stand the underlying dehydrogenation mechanisms for further development of these ma- terials. We present a systematic theoretical investigation on the dehydrogenation mecha-nisms of theMg2(BH4)2(NH2)2 compounds. We found that dehydrogenation takes place most likely via the intermolecular process, which is favorable both kinetically and thermo-dynamically in comparison with that of the intramolecular process. The dehydrogenation of Mg2(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-Hδ- …Hδ+N.
Key words:  Hydrogen storage, Density functional theory, Metal borohydride
FundProject:
附件
Mg2(BH4)2(NH2)2脱氢机理的理论研究
陈征,陈浙宁,吴安安*,吴国涛,熊智涛*,陈萍,徐昕
1.厦门大学化学化工学院固体表面物理化学国家重点实验室,福建省理论和计算化学研究中心,厦门361005;2.中国科学院大连化学物理研究所,大连116023;3.复旦大学化学系能源材料中心,物质计 算科学教育部重点实验室,分子催化和功能材料上海市重点实验室,上海200433
摘要:
对Mg2(BH4)2(NH2)2的脱氢机理展开系统的理论研究发现相对于分子内的脱氢过程,分子间的脱氢过程在热力学和动力学方面都是比较有利的. Mg2(BH4)2(NH2)2脱氢过程的第一步是BH4-中的B-Hδ-和NH2-中
关键词:  氢储存,密度泛函理论,硼氢化合物
DOI:10.1088/1674-0068/25/06/676-680
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