硼氢化钠醇解可控制氢催化剂的制备及构效关系研究

项目名称： 硼氢化钠醇解可控制氢催化剂的制备及构效关系研究

项目编号： No.21476020

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 有机化学

项目作者： 王芳辉

作者单位： 北京化工大学

项目金额： 90万元

中文摘要： 氢气作为原料产生动力的燃料电池是环境友好型能量供应系统，能够避免化石能量系统产生的环境污染。硼氢化钠是潜力巨大的氢气存储材料，硼氢化钠水解和醇解是释放硼氢化钠中氢最有效的方法，目前硼氢化钠水解的研究已经相当多和比较成熟，但是硼氢化钠醇解的研究刚刚起步。因此开发硼氢化钠醇解制氢催化剂是目前最重要的研究方向之一。本项目运用计算机对硼氢化钠催化醇解制氢催化剂进行设计、模拟、仿真和分析，得到最优化结果。根据最优化结果采用在化学镀的基础上，通过电镀将催化剂牢固负载于块状载体之上，提高催化剂抗氢脆和碱脆能力，增强催化剂的寿命，块体催化剂可以有效实现固液分离，达到可控制氢的目标。运用现代仪器表征方法和测试手段，结合计算、模拟和仿真以及催化剂制氢性能，探索制氢催化剂的微观结构、表面状态与宏观性能之间的构效关系，探明硼氢化钠催化醇解的反应动力学问题，为硼氢化钠制氢催化剂的研究提供规律性研究结果和理论依据。

中文关键词： 催化剂；硼氢化钠；可控制氢；构效关系；醇解

英文摘要： The current energy system based on fossil-fuels has been identified as the major cause of global climate change and local air pollution. Fuel cells which use H2 for power have significant environmental advantages。Sodium borohydride (NaBH4) has been extensively investigated as a potential hydrogen storage material. Hydrolysis and alcoholysis of sodium borohydride is the most effective way to release the hydrogen in sodium borohydride. The Hydrolysis of sodium borohydride has been studied by many researcher, But studies of sodium borohydride alcoholysis just started. So,The development of catalyst materials for on demand NaBH4 alcoholysis is key research areas. The design, simulation, emulation and analysis of catalyst for hydrogen production from NaBH4 alcoholysis were carried out by computer.According to the optimization design, the catalyst is deposited firmly over the block shape carrier surface by electroless and electro plating to improve the hydrogen and caustic embrittlement resistance of the catalyst and extend the life of the catalyst. The catalyst and reaction solution can be effective separated using block shape catalyst, the hydrogen generation can be controlled.Study the structure activity relationship between microscopic structure, surface chemical species and macroscopic performance of the catalyst and reaction kinetics of sodium borohydride catalytic alcoholysis by means of modern instruments analysis method, computation module, emulation and hydrogen production performance of catalyst. Theoretical support and experimental instructions could be provided to prepare catalyst for Controllable generation of hydrogen from NaBH4 catalyst.

英文关键词： catalyst;sodium borohydride;Controllable generation of hydrogen;structure activity relationship;alcoholysis