金属肼硼烷的合成和性质

项目名称： 金属肼硼烷的合成和性质

项目编号： No.21473181

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 吴国涛

作者单位： 中国科学院大连化学物理研究所

项目金额： 80万元

中文摘要： 肼硼烷与金属氢化物反应形成一类新化合物-金属肼硼烷。本项目拟合成新的碱金属、碱土金属和双金属肼硼烷，表征他们的晶体结构和分解放氢性能。通过理论计算和实验验证，考察金属肼硼烷放氢反应机理，获得反应过程的热力学和动力学数据，为金属肼硼烷作为储氢材料应用提供依据。金属肼硼烷中肼硼烷分子中与硼相连的氮上的一个氢被金属阳离子取代，M+[NH2NHBH3]-。电子结构的改变会导致金属肼硼烷放氢反应的热力学和动力学性质比肼硼烷有显著改善。[NH2NHBH3]-是三齿阴离子，它与不同阳离子的配位方式将是丰富多样的,这有助于结构化学的发展。

中文关键词： 金属肼硼烷；晶体结构；计算模拟；肼硼烷；储氢材料

英文摘要： The reactions between hydrazine borane(N2H4BH3) and metal hydrides lead to the formation of a series of new compounds, metal hydrazinoboranes. In this project, we plan to synthesis and characterize structures and thermal decomposition properties of new metal hydrazinoboranes such as alkali, alkaline-earth or two kinds of cations mixed hydrazinoboranes. With theoretical calculations and experimental investigations, thermodynamic and kinetic data of their dehydrogenations can be obtained,and the dehydrogenation mechanism will be clear. These studies are the bases for the application of metal hydrazinobranes as hydrogen storage materials. The compositional alteration of hydrazine borane through substituting one H atom of NH2 group near BH3 group with metal ion will change the electronic structure, which would be responsible for improving hydrogen release thermodynamics/kinetics of the metal hydrazinoboranes. [N2NHBH3]- anion is a kind of trident ligands.The coordination of [NH2NHBH3]- to different metal cations will be abundant and versatile, which is helpful for the development of structure chemistry.

英文关键词： metal hydrazinoboranes;crystal structure;computational simulation;hydrazine borane;hydrogen storage materials