Cu/Fe双金属催化剂表面合成气转化制混合醇的理论研究

Higher alcohols synthesis (HAS) from syngas has drawn much attention due to its potential application as a promising route for the production of clean fuels and petrochemical feedstock. However, none of the HAS catalysts developed so far has sufficient activity and/or selectivity for their commercialization. .In this proposal, we will focus on the mechanism of HAS over Cu/Fe bimetal catalysts using density functional theory (DFT) calculations combining with parallel experimental studies to get the key factors which control the activity and selectivity and the inner relation between structure-activity. The output of this proposal will benefit the investigations in heterogeneous catalysis and quantum chemistry, connect the micro and macro studies, and provide guidelines and theoretical insights for the development of novel high performance HAS metal catalysts.

混合醇合成(Higher alcohol synthesis, HAS) 因其在燃料和化工领域的重要作用，被认为是最有应用前景的合成气催化转化的重要途径之一。然而，迄今为止尚未有活性和选择性满足商业化的混合醇制备催化剂。本项目拟用密度泛函理论（DFT）的计算方法从理论上研究Cu/Fe双金属催化剂表面合成气制备混合醇的微观反应机理，结合相关实验研究探索影响催化活性、选择性的关键因素，确定形貌控制和催化反应性能调控的内在联系。本项申请的开展将极大丰富多相催化化学和量子化学的研究内容，将微观、宏观纳米材料催化研究关联起来，并为新型高效新一代混合醇催化剂的研究和开发提供思路和必要的理论指导。

混合醇合成(Higher alcohol synthesis, HAS) 因其在燃料和化工领域的重要作用，被认为是最有应用前景的合成气催化转化的重要途径之一。然而，迄今为止尚未有活性和选择性满足商业化的混合醇制备催化剂。本项目拟用密度泛函理论（DFT）的计算方法从理论上研究Cu/Fe双金属催化剂表面合成气制备混合醇的微观反应机理，结合相关实验研究探索影响催化活性、选择性的关键因素，确定形貌控制和催化反应性能调控的内在联系。本项申请的开展将极大丰富多相催化化学和量子化学的研究内容，将微观、宏观纳米材料催化研究关联起来，并为新型高效新一代混合醇催化剂的研究和开发提供思路和必要的理论指导。