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随着化石能源的日渐枯竭和人们对环境保护的日益重视,发展清洁高效的新能源成为世界各国高度关注的战略课题。甲醇水蒸气重整是生产氢能的有效方法之一,Pd/ZnO催化剂热稳定性好、选择性高,是可能替代Cu/ZnO的催化剂。本文综述了近十年来采用理论方法对Pd/ZnO催化甲醇水蒸气重整制氢机理的研究工作。文章首先论述了催化剂的研究进展,然后对水在单体和聚集状态下在单层及多层平整的和阶梯状的合金表面的吸附和解离进行了总结;接着对甲醇、甲氧基和甲醛在合金表面的吸附和化学反应的热力学和动力学作了介绍;随后基于计算结果,对甲醇反应机理给予了详细的描述。最后对全文进行了总结并对未来的研究作了展望。
With the depletion of fossil fuels and people’s increasing emphasis on environmental protection, the development of clean and efficient new energy sources has become a highly strategic issue that all countries in the world are concerned about. Methanol steam reforming is one of the effective methods to produce hydrogen energy. Pd / ZnO catalyst is a good alternative to Cu / ZnO because of its good thermal stability and high selectivity. This review summarizes the recent research on the catalytic mechanism of Pd / ZnO for steam reforming of methanol by steam reforming using theoretical methods. In this paper, the research progress of catalysts was first discussed. Then, the adsorption and dissociation of water on single and multilevel flat and stepped alloy surfaces were summarized. Then, the adsorption of methanol, methoxy and formaldehyde The thermodynamics and kinetics of adsorption and chemical reaction on the alloy surface are introduced. Based on the calculation results, the reaction mechanism of methanol is given in detail. Finally, the full text is summarized and the future research is prospected.