中文摘要：

有机氢化物脱氢催化剂的研究是有机氢化物可逆储氢技术得以循环运用的关键.首先对若干不同有机氢化物储氢循环中的脱氢反应机理进行了分析,考察了采用密度泛函理论（DFT）结合研究实例对不同活性组分的脱氢性能进行分析预测的催化剂设计策略,讨论了不同单金属及双金属催化剂的脱氢性能,比较了不同活性金属种类及含量、不同的载体及其改性处理、不同的制备方法对催化剂电子性能、结构及其催化活性的影响.建议采用将DFT理论预测和表面科学实验、先进的催化剂合成方法三者有机结合,以完成优良脱氢催化剂的理性设计,从而获得具有良好催化活性的脱氢催化剂.

英文摘要：

The research of dehydrogenation catalyst for organic hydrides is the key to the cycle of reversible hydrogen stor- age technology in organic hydrides. The mechanisms of dehydrogenation reaction of several different organic hydrides in the cycle process of hydrogen storage are analyzed. In order to predict the dehydrogenation performance of different active components, the design of catalyst by means of combining density functional theory （DFT） with experiment examples is investigated. And then the development of dehydrogenation catalyst for organic hydrides was reviewed from active compo- nents of the catalyst, the choices of corresponding support, preparation methods, structure-activity relationship and other aspects. The performance of dehydrogenation using different mono-metal and bimetallic alloy catalysts was discussed; the changes in the catalyst structure and the catalytic properties influenced by different carriers and modification of the carriers were compared; the relationship between preparation methods and internal structure-activity of catalysts was investigated. It is proposed that in order to get the dehydrogenation catalyst with good catalytic activity, the rational design of organic hy- drides dehydrogenation catalyst for the reversible hydrogen storage should be the integration of DFT theoretical prediction, surface science experiments and advanced catalyst synthesis methods.