Density Functional Theory Study of CO2 Adsorption on Fe-Doped Graphene
The current emission of carbon dioxide(CO2)during production processes has become one of the significant factors contributing to global warming.Therefore,it is essential to research and develop feasible and efficient materials for CO2 capture.Graphene,a two-dimensional nanomaterial consisting of carbon atoms that are sp2 hybridized,has outstanding electrical,optical,and magnetic properties,as well as a large specific surface area and excellent adsorption performance,making it is widely studied.Researchers often use doping methods to improve the performance of graphene and prevent its stacking-induced performance loss.In this paper,the effect of Fe-doped graphene on CO2 adsorption was investigated using the first-principles density functional theory(DFT)with VASP.The results showed that the iron atom was the active center for CO2 adsorption on Fe-doped graphene,which effectively enhanced the ability to absorb CO2,shortened the adsorption bond length,and significantly improved the adsorption performance.Additionally,after CO2 adsorption,Fe-doped graphene exhibited different degrees of redshift and blueshift in its absorption spectra at different peaks.The results of this study demonstrate the good application prospect of Fe-doped graphene in CO2 adsorption.
NETL
NSTL
万方数据
