Computational simulation of adsorption and thermodynamic study of xanthate, dithiophosphate and dithiocarbamate on galena and pyrite surfaces
Computational simulation of adsorption and thermodynamic study of xanthate, dithiophosphate and dithiocarbamate on galena and pyrite surfaces
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黄药、二硫代磷酸盐和二硫代氨基甲酸盐在方铅矿和黄铁矿表面吸附的计算模拟和热力学研究
DOI：
10.1016/j.mineng.2013.03.015
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发表时间：
2013-06
影响因子：
4.8
通讯作者：
Chen, Ye
中科院分区：
文献类型：
--
作者：
Chen, Jianhua;Lan, Lihong;Chen, Ye
用计算机模拟和微量热法研究了黄药、二硫代磷酸盐(DTP)和二硫代氨基甲酸酯(DTC)在方铅矿和黄铁矿表面的吸附。计算结果表明，黄铁矿表面比方铅矿具有更大的驰豫，而方铅矿表面比黄铁矿具有更强的电负性。黄铁矿Fe原子比方铅矿铅原子更活泼。吸附模拟表明，吸附物主要通过S原子与表面的铅或铁原子相互作用而配位到表面。态密度分析表明，黄药在黄铁矿表面的吸附强于方铅矿表面，而DTP和DTC在方铅矿表面的吸附强于黄铁矿表面。DTC和DTP在方铅矿和黄铁矿表面的吸附热和动力学参数差异很大，表明DTC和DTP对黄铁矿和方铅矿具有良好的选择性，而黄药在两种矿物上的这两个参数差别不大，表明黄药的选择性较差。
Computer modeling and the microcalorimetry method were employed to investigate the adsorption of xanthate, dithiophosphate (DTP) and dithiocarbamate (DTC) on the galena and pyrite surfaces. The calculated results show that the pyrite surface undergoes greater relaxation than galena, while galena has a more electronegative surface than pyrite. The pyrite Fe atom is more active than the galena Pb atom. The simulations of adsorption show that the adsorbates coordinate mainly to the surfaces through interaction between their S atoms with the surface Pb or Fe atoms. The analysis of the density of states (DOSs) suggests that the adsorption of xanthate on the pyrite surface is stronger than that on the galena surface, while that of DTP and DTC are stronger on the galena surface than on the pyrite surface. The heat of adsorption and kinetics parameters of DTC and DTP at the galena and pyrite surfaces differ greatly, suggesting that DTC and DTP exhibit good selectivity in the separation of pyrite and galena, while these two parameters for xanthate at the two minerals differ little, indicating the poor selectivity of xanthate.
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As、Co、Ni杂质对黄铁矿(1 0 0)表面O2分子氧化影响的DFT研究
影响因子：
2.8
作者：
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通讯作者：
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影响因子：
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作者：
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影响因子：
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作者：
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通讯作者：
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影响因子：
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作者：
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通讯作者：
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DOI：
10.1016/0166-6622(91)80268-s
发表时间：
1991-11
期刊：
Colloids and Surfaces
影响因子：
--
作者：
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通讯作者：
G. B. Raju;W. Forsling