The methanation of CO2 exhibits significant positive implications in multiple dimensions,including environmental protection,energy utilization and economic benefit enhancement.However,the intermediate species in the CO2 methanation process of ZrO2-supported Ni catalyst are not clear,which hinders the development of new high efficient catalysts.The adsorption and activation mechanisms of CO2 at the Ni/ZrO2 surface and the elementary reactions of the CO2 methanation process were studied by first-principles calculation,the roles of Ni,ZrO2 and their interface in the process of CO2 hydrogenation were clarified,and specific reaction paths in the process of CO2 methanation were proposed.This laid a solid foundation for the further development of efficient catalysts.
万方数据