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.

中文翻译：

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掺钼二氧化硅对Cu(II)吸附影响的第一性原理计算

摘要 利用基于密度泛函理论的第一性原理计算研究了钼掺杂在 Cu(II) 上的二氧化硅吸附。蒙特卡罗模拟表明，Cu(II) 吸附在该纳米材料的表面和原子之间的间隙空间，在吸附过程中，ΔH < 0 和 ΔS < 0。添加少量氧化钼有助于 Cu(II ) 吸附。分子模拟与实验结果吻合良好。