Periodic　density　functional　theory　calculations　have　been　carried　out　to　investigate　the　effect　of　TM　atom　supported　on　different　Cusurfaces　towards　the　activation　for　CO2molecules.　The　most　stable　configuration　of　CO2on　various　TM/Cu　(TM　=　Fe,　Co,　Ni,　Cu)　surfaces　is　determined　and　the　results　show　that　the　cobalt　is　potentially　excellent　admetal　to　enhance　the　chemisorption　of　CO2on　copper　surfaces　among　the　late　3d-metals.　To　deep　understand　the　adsorption　property,　the　bondcharacteristics　of　the　adsorption　bonds　are　carefully　examined　by　the　crystal　orbital　Hamilton　population　technique　and　charge　density　difference　analysis.　The　result　reveals　that　the　interaction　between　the　CO2molecule　and　TM/Cu　surface　primarily　derive　from　the　TM-Cbond.　Moreover,　the　defined　adsorption　bond　strength(I)　between　CO2and　substrate　could　be　a　descriptor　for　TM-supported　surface.　©　2018　Fujian　Institute　of　Research　of　the　Structure　of　Matter.　All　rights　reserved.