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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.
The study of organic hydride dehydrogenation catalyst is the key to the cyclic application of reversible hydrogen storage technology for organic hydride.At first, the dehydrogenation reaction mechanism of several organic hydride hydrogen storage cycles was analyzed, and the effects of density functional theory DFT) combined with the research examples of different active components of dehydrogenation performance analysis and prediction of catalyst design strategy to discuss the different single metal and bimetallic catalyst dehydrogenation properties, compared different types and levels of active metals, different carriers and their Modification and different preparation methods on the electronic properties, structure and catalytic activity of the catalyst.It is suggested that the theory of DFT theory prediction and surface science experiment and advanced catalyst synthesis method should be combined organically to complete the rationality of excellent dehydrogenation catalyst Designed to obtain a good catalytic activity of the dehydrogenation catalyst.