Study On Catalytic Reaction Of Methane And Carbon Dioxide Based On First Principles

In today's world,energy issues are one of the biggest challenges,and the demand for green energy is growing.Methane has attracted widespread attention as a raw material for chemicals and clean fossil energy.In addition,due to the increasing population and the acceleration of industrialization,a large number of fossil fuels(coal,oil,natural gas)have been accelerated and consumed,resulting in a sharp increase in the carbon dioxide content of greenhouse gases in the atmosphere,triggering global warming and ocean acidification.It poses a great threat to the natural environment of life.In order to solve the above problems effectively,the main research of this thesis is about the selection of catalysts as a mosaic strategy,constructing an N-doped graphene catalyst embedded in Fe-Co double metal sites,and studying its catalytic reaction on methane surface.The activity is intended to find a good catalyst which gives it excellent catalytic properties for the catalyst.The adsorption capacity of two metals,Fe and Co,was investigated by calculation.It was found that the adsorption of gaseous molecular methane at the bimetallic bridge site was stronger and the catalytic ability was stronger.For the comparative analysis of the product,it was found that Co atom adsorbed methyl group and N atom adsorbed H.The adsorption energy is the largest.Secondly,when the Fe atom adsorbs the methyl group,the N atom adsorbs hydrogen and the adsorption energy is large.For the catalytic hydrogenation of carbon dioxide,the Cu(111)catalytic surface,Cu(111)@Ni catalytic surface and Cu(111)@Ag catalytic surface model were constructed by density functional theory based on first principles.Study on the catalytic activity of adsorbing carbon dioxide.The calculation results show that the adsorption energy of CO2 on Cu(111)catalytic surface is the largest and the catalyticactivity is better.During the adsorption and catalytic process,carbon dioxide forms a chemical bond with the surface atoms of the catalyst,and conducts charge transfer,increasing the activity of surface chemical reaction.Conducive to the progress of the catalytic reaction.In summary,it is imperative to find an effective catalyst to complete the catalytic conversion of methane molecules.In this paper,the graphene-doped N and Fe and Co metals are used as adsorption and catalysis of methane molecules on the catalytic surface.At present,the study of transition metal catalyzed carbon dioxide generation chemicals or chemical fuels has attracted extensive attention.In this paper,it is theoretically possible to combine catalytic carbon dioxide with proton exchange membrane reactors.I hope that the results of this study will further explore the transition metal catalyzed hydrogenation of carbon dioxide.Experiments on chemicals and chemical fuels(such as carbon monoxide,hydrocarbons,alkenes,aldehydes,alcohols,etc.)have reference value.