DFT study of SDD and BX adsorption on sphalerite (1 1 0) surface in the absence and presence of water molecules
DFT study of SDD and BX adsorption on sphalerite (1 1 0) surface in the absence and presence of water molecules
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DOI：
10.1016/j.apsusc.2018.04.194
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发表时间：
2018-08
影响因子：
6.7
通讯作者：
Jian Liu;Yu Wang;Deqiang Luo;Yong Zeng;S. Wen;Luzheng Chen
中科院分区：
文献类型：
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作者：
Jian Liu;Yu Wang;Deqiang Luo;Yong Zeng;S. Wen;Luzheng Chen
使用密度泛函理论（DFT）模拟了在不存在和存在水分子的情况下二甲基二硫代氨基甲酸钠（SDD）和丁基黄药（BX）在闪锌矿（110）表面上的吸附。结果表明，在没有水分子的情况下，SDD和BX都可以化学吸附在闪锌矿表面。然而，闪锌矿表面水分子的存在显着增加了SDD和BX的吸附能，这不利于SDD和BX在闪锌矿表面的附着。特别是，水分子的存在使BX在闪锌矿表面的吸附从化学吸附变为物理吸附，但SDD在闪锌矿表面的吸附仍然像化学吸附一样很强。 DOS对比分析、电子密度和Mulliken布居分析的结果也证实了SDD在闪锌矿表面的吸附比BX的吸附更容易、更稳定。
The adsorption of sodium dimethyl dithiocarbamate (SDD) and butyl xanthate (BX) on sphalerite (1 1 0) surface in the absence and presence of water molecules was simulated using density functional theory (DFT). The results indicated that both the SDD and BX can chemically adsorb on the sphalerite surface in the absence of water molecules. However, the presence of water molecules on sphalerite surface significantly increases the adsorption energy of SDD and BX, which is detrimental to SDD and BX attachment on sphalerite surface. Particularly, the presence of water molecules changes the adsorption of BX on sphalerite surface from chemisorption to physical absorption, but the adsorption of SDD on sphalerite surface is still very strong like that of chemisorption. The results of DOS comparison analysis, electron density and Mulliken population analysis also confirmed the adsorption of SDD on sphalerite surface is more easy and stable than that of BX adsorption.