DFT calculation of adsorption and activation of CO_2 on La_2O_3(011) surface

Based on density functional theory in the generalized gradient approximation,together with periodic slab model,adsorption and activation of CO2 on La2O3(011) surface had been studied,of which the adsorption energy and Mulliken charge were calculated too.Results showed that six equilibrium geometries,a physisorption structure(011-η1),and five chemical adsorption structures(CO2-η2、CO2-η3a、CO2-η3b、CO2-η3c and CO2-rec) were obtained.The CO2 obtained electron from the surface and formed activation molecular COσ-2 in the chemical adsorption structures,CO2 molecule changed from linear structure to bended structure,and the C—O bond was lengthened.We also found that the C atom losed electrons and the O atoms obtained electrons in the adsorption process which was different from that of CO2 on the metal surface.