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First-principle calculations of the effects on Cu(II) adsorption of molybdenum-doped silica

ABSTRACT 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.