Coadsorption of CO and CH4 on the Au doped SnO2 (110) surface: a first principles investigation

We researched the coadsorption of CO and CH4 molecule on the most stable structure of metal atom (Ni, Ag, Au, Rh, Zn, Pt) doped SnO2 (110) surface with the first principle methods. The formation energy results show that the Au/SnO2 (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/SnO2 (110) surface are researched, which shows that Au/SnO2 (110) surface have excellent adsorption performance to CO and CH4 molecule. The stable adsorption of double CO on Au/SnO2 (110) surface shows that it has practical value. The research of CO and CH4 coadsorption on Au/SnO2 (110) surface shows that the Au/SnO2 (110) surface has stronger adsorption properties to CO than CH4 molecule. Our research indicates that Au/SnO2 is a potential CO sensor material.

Automated summary

This study investigates the coadsorption of CO and CH4 molecules on metal atom doped SnO2 surface using first principle methods. The results show that the Au/SnO2 surface has excellent adsorption performance for CO and CH4 molecules, with a stronger affinity for CO. The research suggests that Au/SnO2 is a potential CO sensor material.