Periodic　density　functional　theory　calculations　have　been　performed　to　investigate　the　chemisorption　behavior　of　CO2　molecule　on　a　series　of　surface　alloys　that　are　built　by　dispersing　individual　middle-late　transition　metal　(TM)　atoms　(TM　=　Fe,　Co,　Ni,　Ru,　Rh,　Pd,　Ag,　Os,　Ir,　Pt,　Au)　on　the　Cu(100)　and　Cu(111)　surfaces.　The　most　stable　configurations　of　CO2　chemisorbed　on　different　TM/Cu　surfaces　are　determined,　and　the　results　show　that　among　the　late　transition　metals,　Co,　Ru,　and　Os　are　potentially　good　dopants　to　enhance　the　chemisorption　and　activation　of　CO2　on　copper　surfaces.　To　obtain　a　deep　understanding　of　the　adsorption　property,　the　bonding　characteristics　of　the　adsorption　bonds　are　carefully　examined　by　the　crystal　orbital　Hamilton　population　technique,　which　reveals　that　the　TM　atom　primarily　provides　d　orbitals　with　z-component,　namely　dz2,　dxz,　and　dyz　orbitals　to　interact　with　the　adsorbate.　©　Copyright　2016　Editorial　Board　of　Chinese　Journal　of　Structurnal　Chemistry.