基于二元催化-反应一体剂的NaAlH4原位制备及相关协同催化机理研究

项目名称： 基于二元催化-反应一体剂的NaAlH4原位制备及相关协同催化机理研究

项目编号： No.51461003

项目类型： 地区科学基金项目

立项/批准年度： 2015

项目学科： 一般工业技术

项目作者： 黄存可

作者单位： 广西大学

项目金额： 48万元

中文摘要： 开发高性能催化剂是高容量配位氢化物储氢材料走向应用的关键。实验证明，具有协同催化的多元催化剂，可有效提高系统的吸放氢性能；而提高协同催化程度的关键，在于形成不同催化组元间的相互耦合和提高催化剂与基体的有效接触。申请人预研发现,催化-反应一体剂方法，是有利于提高多元催化剂协同催化程度的有效方法。本项目以NaAlH4为样板材料，通过理论结合实验的方法，研究相关的制备加工工艺和相关协同机理。主要研究3个科学问题：1）探索非平衡单相的二元催化-反应一体剂的制备工艺；2）寻找促进形核同时又防止颗粒的过度长大的原位合成工艺；3）研究两催化组元的耦合和相互调制特征及其对吸放氢性能的影响机理，和影响协同催化程度的有关因素。并力图采用多层次对比、拟合，模式识别等计算机化学方法挖掘出一些规律；制备得到高效能的二元催化-NaAlH4储氢体系，进而为其他高性能多元催化-配位氢化物储氢体系开发提供参考。

中文关键词： 储氢材料；反应-催化一体剂；协同催化；第一性原理

英文摘要： To develop high-performance catalyst is a key for the application of high-capacity complex hydride hydrogen storage materials. It has been shown in experimental results that hydriding/dehydriding properties can be improved greatly by multi-catalyst with synergistic effect. A key to increase the synergistic catalytic degree is believed to be interaction between different catalytic components, and effective contact between catalyst and substrate. It has been shown in our pre-researches that catalyst-reactant integral agent method is an effective way to improve synergistic catalytic degree of multi-catalysts. In this project, NaAlH4 was selected as a model material, and theoretical conjoined with experimental method were adopted to study the related preparing technology and the related synergistic mechanisms. Three major scientific problems are studied here: 1 ) to explore the preparing technology for non-equilibrium single-phase catalyst-reactant integral agent; 2 ) seeking in-situ milling technology to promote nucleation while prevent excessive grown of particles; 3) study characteristics of the interaction and mutual modulation between two catalytic component and their impact on hydriding/dehydriding properties, as well as synergistic catalytic mechanism and some keys related to synergistic degree. And we also seek to use the multi-level contrast, fitting, and computing chemical methods such as pattern recognition,to dig mining law in discrete data. some multi catalyst-NaAlH4 system exhibiting a better result of 1+1>2 are hoping to be synthesized, which can be referenced by other researches on high capacity complex hydrides.

英文关键词： hydrogen storage materials;catalyst-reactant intergral agent;synergistic catalyst;first-principle method