Coadsorption of CO and CH 4 on the Au doped SnO 2 (110) surface: a first principles investigation

Abstract We researched the coadsorption of CO and CH 4 molecule on the most stable structure of metal atom (Ni, Ag, Au, Rh, Zn, Pt) doped SnO 2 (110) surface with the first principle methods. The formation energy results show that the Au/SnO 2 (110) surface is the most stable structure. The adsorption energy, bond length, bond angle, density of states, electron population and charge density difference of gas molecule adsorbed on Au/SnO 2 (110) surface are researched, which shows that Au/SnO 2 (110) surface have excellent adsorption performance to CO and CH 4 molecule. The stable adsorption of double CO on Au/SnO 2 (110) surface shows that it has practical value. The research of CO and CH 4 coadsorption on Au/SnO 2 (110) surface shows that the Au/SnO 2 (110) surface has stronger adsorption properties to CO than CH 4 molecule. Our research indicates that Au/SnO 2 is a potential CO sensor material.