功能纳米化协同效应改善硼氮基氢化物可逆储氢性能研究

硼氮基储氢材料由于含氢量高和分解温度低，是当前储氢领域研究的重点。如何实现硼氮基储氢材料分解产物的有效再生，是该体系作为储氢材料研究的重要科学问题。本课题针对硼氮基储氢材料分解产物难以再生这一关键科学问题，提出采用功能化纳米化协同修饰策略来改性硼氮基储氢材料的储氢性能，实现其分解产物的高效再生。同时结合第一原理计算，力图阐明：1) 功能纳米化修饰对硼氮基储氢材料中B-H键、N-H键及双氢键(NHoooHB)断裂的调控机制；2) 硼氮基储氢材料中双氢键NHoooHB)的强弱对其分解路径的影响规律；3) 硼氮基储氢材料的分解中间态和终产物的形成过程与其再生条件之间的构效关系。在此基础上，进一步通过优化再生条件，实现硼氮基储氢材料更加高效的再生循环性能，为该类氢化物体系可再生储氢性能的研究提供一定的理论依据，并为后续的应用研究奠定基础。

BN-based hydrogen storage materials have been regarded as a promising hydrogen storage system due to their high theoretic hydrogen capacity and low decomposition temperature. The key issue in this system is how to realize a high-efficient regeneration from their decomposition products. Based on our previous results, this project proposes a functionalized nano-modification route to improve the hydrogen storage properties of this system and achieve a high-efficient regeneration.With combination of the DFT calculations, the aims of this proposal are try to clarify the below questions: (1) The relationship between the functionalized nan-modification and the decomposition mechanism of B-H, N-H and NHoooHB bonds;(2) The effect of the NHoooHB bonds on the decomposition pathway of the BN-based hydrogen storage materials;(3) The relationship between the formation process of the intermediate and final products of the BN-based materials and their regeneration conditions. Further efforts on synthesizing the BN-based hydrogen storage materials wih more favorable hydrogen storage properties will be conducted based on the above study. The outcomes of this project will provide some insights into the mechanism and application of the BN-based hydrogen storage materials.