The effect of water molecules on the thiol collector interaction on the galena (PbS) and sphalerite (ZnS) surfaces: A DFT study

Long, Xiaoyang; Chen, Ye; Chen, Jianhua; Xu, Zhenghe; Liu, Qingxia; Du, Zheng

doi:10.1016/j.apsusc.2016.07.084

Cited by 82 publications

(42 citation statements)

References 42 publications

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“…This is supported by a similar study on the relaxation and electronic structure of sulfide minerals surfaces in the presence of H2O molecules [55]. Thus, the adsorption of a flotation reagent at quartz-water interfaces would be different from that at a direct quartz surface without H2O interactions, which has already been identified in studies on thiol collector interaction on galena (PbS) and sphalerite (ZnS) in the presence of water molecules in DFT [20,33].…”

Section: Adsorption Of An Isolated Water Molecule On Quartz (001) Sursupporting

confidence: 62%

“…Additionally, it is also pointless to compare the absolute values of the atomic Mulliken charge simply, as the Mulliken charge is quite sensitive to the chosen basis set, and different basis sets vary greatly [43]. Even so, the results obtained under the same basis set conditions still make sense when the relative values of the Mulliken atomic charges are compared, which has been widely used as an efficient method to describe the charge transfer and bond strengths between different atoms [7,20,33,44]. In this section, the Mulliken atomic charge populations of surface atoms in each termination are calculated and compared with those of the bulk (Table 4).…”

Section: Surface Atomic Mulliken Charge Distributionmentioning

confidence: 99%

“…The Fermi level (EF) is referenced at 0 eV. It has been reported that the region near the Fermi level is very important for various physical and chemical properties such as conductor type, reaction activity of surface atoms, and electrochemical potential of minerals [7,20,33]. Therefore, great attention has been paid to the details near the Fermi surface.…”

Section: Density Of Statesmentioning

confidence: 99%

“…This may not be a realistic representation of the flotation process, as the reactivity of interest is actually occurring at a differently structured mineral-water interface. Therefore, the influence of water on the surface should also be investigated [7,32,33]. The quartz-water interface has been studied using molecular dynamics simulations (MDS), yielding information about how the surface was transformed by the presence of water [34][35][36][37].…”

Section: Introductionmentioning

confidence: 99%

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Structural and Electronic Properties of Different Terminations for Quartz (001) Surfaces as Well as Water Molecule Adsorption on It: A First-Principles Study

Wang

Zhang

et al. 2018

Minerals

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Structural and electronic properties of Si termination, O-middle termination, and O-rich terminations of a quartz (001) surface as well as water molecule adsorption on it were simulated by means of density functional theory (DFT). Calculated results show that the O-middle termination exposing a single oxygen atom on the surface is the most stable model of quartz (001) surface, with the lowest surface energy at 1.969 J·m −2 , followed by the O-rich termination and Si termination at 2.892 J·m −2 and 2.896 J·m −2 , respectively. The surface properties of different terminations mainly depend on the surface-exposed silicon and oxygen atoms, as almost all the contributions to the Fermi level (E F ) in density of states (DOS) are offered by the surface-exposed atoms, especially the O2p state. In the molecular adsorption model, H 2 O prefers to adsorb on the surface Si and O atoms, mainly via O 1 -H 1 bond at 1.259 Å and Si 1 -O w at 1.970 Å by Van der Waals force and weak hydrogen bond with an adsorption energy of −57.89 kJ·mol −1 . In the dissociative adsorption model, the O-middle termination is hydroxylated after adsorption, generating two new Si-OH silanol groups on the surface and forming the O w H 2 ···O 4 hydrogen bond at a length of 2.690 Å, along with a large adsorption energy of −99.37 kJ·mol −1 . These variations in the presence of H 2 O may have a great influence on the subsequent interfacial reactions on the quartz surface.

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Section: Adsorption Of An Isolated Water Molecule On Quartz (001) Sursupporting

confidence: 62%

Section: Surface Atomic Mulliken Charge Distributionmentioning

confidence: 99%

Section: Density Of Statesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural and Electronic Properties of Different Terminations for Quartz (001) Surfaces as Well as Water Molecule Adsorption on It: A First-Principles Study

Wang

Zhang

et al. 2018

Minerals

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“…Xanthate adsorption on sphalerite depends on the nature of the flotation pulp, e.g., the pulp pH, the ionic composition of the flotation water, and release of the components of fluid inclusions [7][8][9][10]. The adsorption process also depends on the properties of the sphalerite crystals, e.g., crystal lattice defects, and doping and substitution by impurity atoms [7,[11][12][13]. Sphalerite usually contains significant amounts of Cd and Mn substituted for Zn, and small amounts of other elements, e.g., Ga, Ge, In, Co, and Hg [14].…”

Section: Introductionmentioning

confidence: 99%

Mechanism Study of Xanthate Adsorption on Sphalerite/Marmatite Surfaces by ToF-SIMS Analysis and Flotation

et al. 2019

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In this work, the active sites and species involved in xanthate adsorption on sphalerite/marmatite surfaces were studied using adsorption capacity measurements, single mineral flotation, and time-of-flight secondary ion mass spectrometry (ToF-SIMS) analysis. The effects of Fe concentration on the xanthate adsorption capacity, Cu activation, and the flotation response of sphalerite/marmatite were determined. A discovery was that xanthate can interact with Fe atoms in the crystal of sphalerite/marmatite, as well as with Zn and Cu on the surface. We detected C2S2− fragment ions from dixanthogen, and dixanthogen may have been adsorbed on the surface of marmatite. The amounts of Cu and copper xanthate adsorbed on the marmatite surface were lower than those on the sphalerite surface, because Fe occupies Cu and Zn exchange sites. These results help to address the long-standing controversy regarding the products and mechanisms of xanthate adsorption on Fe-bearing sphalerite surfaces.

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Depression Effect of Thioglycolic Acid (TGA) on Flotation Separation of Molybdenite from Copper Sulfides with different Collectors: An Experimental and Theoretical Study

2022

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In the present study, the depression effect of thioglycolic acid (TGA) on chalcopyrite and pyrite in the presence of different collectors, including potassium ethyl xanthate (PEX), sodium isopropyl xanthate (SIPX), and mercaptobenzothiazole (MBT) in the flotation separation of molybdenite from copper and iron sulfide minerals was evaluated by micro-flotation and benchscale flotation experiments. Surface characterization and adsorption mechanism were investigated by the density functional theory (DFT) method. The flotation experiment results demonstrated that the depression effect of TGA depends on the type of collector applied in the previous stages. DFT calculation provided strong evidence for the results of experiments. It was found that both chalcopyrite and pyrite were effectively depressed in the selective flotation of molybdenite from copper and iron sulfides by TGA when PEX was used as the collector in the bulk flotation stage. It was also found that the use of MBT causes effective flotation of chalcopyrite and molybdenite in the bulk flotation stage, however, its removal from the mineral surface by TGA was not as convenient as PEX.

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The effect of water molecules on the thiol collector interaction on the galena (PbS) and sphalerite (ZnS) surfaces: A DFT study

Cited by 82 publications

References 42 publications

Structural and Electronic Properties of Different Terminations for Quartz (001) Surfaces as Well as Water Molecule Adsorption on It: A First-Principles Study

Structural and Electronic Properties of Different Terminations for Quartz (001) Surfaces as Well as Water Molecule Adsorption on It: A First-Principles Study

Mechanism Study of Xanthate Adsorption on Sphalerite/Marmatite Surfaces by ToF-SIMS Analysis and Flotation

Depression Effect of Thioglycolic Acid (TGA) on Flotation Separation of Molybdenite from Copper Sulfides with different Collectors: An Experimental and Theoretical Study

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