Study Of The Metallic Boron-amine Hydrogen-storage Compounds And Their Intereaction With The Nitro High Energetic Compounds

It’s a quite serious statement that all the world has to face the environment suffering even further. Especially the city haze in many Chinese cities which is calling for a new clean energetic resource to substitute the traditional fossil fuel. Hydrogen energy as obviously a typical environment-friendly power attracts more and more attention. But it is always very difficult to find a safe way to store or transmit hydrogen. Recently, scientists synthesis a new solidate hydrogen-storage material based on the backbone of boron-nitrogen-hydrogen, which is a quite potential material in the future application. Here we present a series hydrogen-storage compounds on the basis of metallic amidoborane including mono/bi metallic amidoborane, amine metallic borohydride. All the corresponding results are analyzed in this thesis including geometric structures, electronic structures, decomposition mechanisms, thermodynamic and kinetic properties. All the contents could be a database for the further study of novel hydrogen-storage material. In addition, we also explore the potential application of hydrogen-storage material in energetic field.1) The electronic structure and dehydrogenation mechanism of metallic amidoboraneMonometallic amidoborane is a kind of important optional compound since its high hydrogen content and stable chemical properties especially the light metallic amidoborane. On the basis of the previous study, here we predict the periodic structures without any Single crystal reports by Monte-Carlo method. First principle method has been used to explore the geometric and the electronic structures of MAB(M = Li,Na,K,Mg,Al and Ca). It have been designed and explained their dehydrogenation/deammoniation mechanisms and thermodynamic properties by designing the decomposition process of them. As well, the mechanisms of the formation of the dihydrogen bond(N-Hδ+···-δH-B) with the corresponding potential surfaces and the rate constants have been calculated on the basis of kinetic theory and traditional transition state theory.The interaction among multi-metallic cation lead to a better performance of bimetallic amidoborane than the corresponding monometallic amidoborane. First, we predict the structure of SMAB using Monte-Carlo method and optimize it with castep code. Then the electronic structures, phononic calculation and the analysis of the thermodynamic properties of all the four MM’AB have been summarized. Secondly, by designing different decomposition reactions, the different hydrogen removal energies with the reaction enthalpies and Gibbs energies of dehydrogenation and deammoniation can be obtained. Finally, BOMD method has been used to calculate the mean square desperation to trace the two kinds of hydrogen at the temperature of 300 K. Futhermore, the molecular dehydrogenation mechanisms of Na2Mg(NH2BH3)4 and Na[Li(NH2BH3)2] have been proposed and confirmed.2) The electronic structures and the dehydrogenation mechanism of amine metallic borohydrideAmmine metal borohydrides(AMBs) have recently emerged as an attractive candidates for hydrogen storage materials because their high percentage of available hydrogen. In this thesis, we employed first principle calculations based on density functional theory(DFT) to investigate the periodic structures and their electronic structures, hydrogen desorption, deammoniation and deborane, and their thermodynamics in solid AMM’B with the component of Li(BH4). And also we compare all the properties with [Li(BH4)(NH3)]2(ALLB).AMB will appear reversed properties in the dehydrogenation as the different center metallic cation. As for MM’AB, two different metal play different roles. Here we first give the overall intermediates in the decomposition process of ALB and AMg B by using Car-Parrinello molecular dynamics, which is quite helpful to us to further understand the transition states and the intermediates in the decomposition process of the series compounds.3) The catalysis application of the boron-amine materials in the energetic fieldIt has been discussed that the high hydrogen content and pure product of boro-amine hydrogen-storage material which make it as an important energy resource. We discuss the potential application of boro-amine compounds in the decomposition of Nitamine high-energeticcompounds. We have chose two typical amidoborane(AB and LAB) to represent the boro-amine compounds and CL20, RDX and PETN to represent oxidized explosive. In the experiment, we discussed the catalyst effect by mixing two different components with different ratios. Theoretically, Molecular mechanic method has been used to build different 2-phrase systems for the research of the compatibility and interaction between the two phrases. Correspondingly, the properties of the mechanical properties of the compliable systems have been calculated and obtained as well as the relationshipIV between the structure and the properties.