Hollow　mesoporous　silica　(SiO2)　was　synthesized　by　the　modified　self-template　method,　and　the　morphology　and　structural　properties　of　mesoporous　silica　were　characterized　by　XRD,　SEM,　TEM,　BET.　Microcalorimetry　was　employed　to　investigate　the　adsorption　behavior　of　Cu(II),　Pb(II)　and　Cr(VI)　from　aqueous　solution.　The　results　showed　that　DH　and　DS　were　both　less　than　zero　(DH\　0,　DS\　0)　during　the　adsorption　process,　and　van　der　Waals　forces　were　the　driving　force　for　adsorption.　The　adsorption　curves　of　Cu(II)　and　Pb(II)　by　HMSS　accord　with　the　Langmuir　adsorption　isotherm,　and　the　adsorption　curve　of　HMSS　to　Cr(VI)　accords　with　the　Freundlich　adsorption　isotherm.　Monte　Carlo　simulation　showed　that　Cu(II),　Pb(II),　Cr(VI)　were　adsorbed　on　the　surface　of　this　nanomaterial　and　in　the　interstitial　positions　between　the　atoms.　The　adsorption　energy　of　molecular　simulation　is　consistent　with　the　experimental　results.