| As the world within the scope of more and more attention to the greenhouse effect,the main gases such as carbon dioxide and other greenhouse also become the focus of current research in the areas of national life,carbon dioxide can be physical or chemical conversion,has the extremely widespread application,but due to the low carbon olefins(ethylene propylene butene)in industry and so on also has irreplaceable function,so the carbon dioxide synthesis low carbon olefins by the attention of the scholars widely used catalyst reaction with the Fe catalysts and composite catalyst,bimetallic catalyst and so on is one of the traditional production of olefin catalyst.At present,the research on this reaction mainly focuses on the reaction product or reaction process,etc.,while on the other hand,the reaction mechanism and the adsorption of CO2 are seldom studied.In this paper,based on density functional theory,the Visualizer module,Dmol3 module and CASTEP module of Materials Studio 8.0 software were used to investigate the adsorption characteristics of CO2 on Fe catalysts and SAPO-34 composite catalysts.Through the comparative analysis of CO2 and its chemical adsorption energy and charge amount adsorbed on several crystal planes,it is found that Fe(111)crystal plane is a better CO2 adsorption crystal plane in the theoretical level.In addition,doping an appropriate amount of additives is conducive to improving the catalytic performance.This paper discussed the changes in the adsorption performance after adding Cu and Co additives.Through calculation,it was found that the performance of the iron catalyst doped with Co additives was better than that of the iron catalyst doped with Cu additives.In this paper,the adsorption characteristics of CO2 on Fe(111),SAPO-34,Fe—Co and Fe—Cu were revealed and analyzed,which can provide an important theoretical basis for the selection of catalysts for this reaction and the study of reaction mechanism at the micro level. |
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