Molybdenum-doped　on　Cu(II)　adsorption　of　silica　was　investigated　by　using　first-principle　calculations　based　on　density　functional　theory.　The　Monte　Carlo　simulation　showed　that　Cu(II)　adsorbed　onto　the　surface　of　this　nanomaterial　and　in　the　interstitial　spaces　between　atoms,　during　the　adsorption　process,　ΔH　＜　0　and　ΔS　＜　0.　Adding　a　small　amount　of　molybdenum　oxide　contribute　to　Cu(II)　adsorption.　The　molecular　simulation　agreed　well　with　experimental　results.　©　2020,　©　2020　Informa　UK　Limited,　trading　as　Taylor　&　Francis　Group.