A　periodic　density　functional　theory　approach　was　applied　to　explore　the　isolated　copper(I)　species　on　gamma-Al2O3　(1　1　0)　surface.　Several　potential　Cu(I)　centers　located　variously　on　the　(1　1　0)　surface　of　gamma-alumina　were　modeled　by　attaching　a　Cu+　cation　and　removing　one　H+　ions　from　the　surface　hydroxyl　groups.　In　these　structures,　the　copper　is　2-,　or　3-fold　bonded　to　the　hydrated　surface.　The　adsorption　of　thiophene　and　benzene　on　the　structures　was　investigated.　It　was　found　that　the　coordinating　environment　and　energy　varied　when　isolated　Cu+　located　at　different　surface　vacant　sites,　which　resulted　in　different　reactivity　toward　thiophene　and　benzene.　And　thiophene　could　be　adsorbed　preferentially　on　the　surface　supported　isolated　Cu　species　comparing　to　benzene.　The　main　adsorption　modes　of　thiophene　were　and　le　modes,　and　the　later　was　more　energetically　favorable.　(C)　2015　Elsevier　B.V.　All　rights　reserved.