A density functional theory study of CF3CH2I adsorption and reaction on Ag(111)

► The adsorption behaviors of CF3CH2I and CF3CH2 on Ag(111) were studied. ► Stable structures of CF3CH2 on Ag(111) are related with the orientation of F atoms. ► The density of states and charge density difference were analyzed. ► Transition states were calculated for CI and CF bond rupture of CF3CH2I on Ag(111).