Computational simulation of adsorption and thermodynamic study of xanthate, dithiophosphate and dithiocarbamate on galena and pyrite surfaces

Chen, Jianhua; Lan, Lihong; Chen, Ye

doi:10.1016/j.mineng.2013.03.015

Cited by 74 publications

(22 citation statements)

References 18 publications

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“…Meanwhile, it can subsequently reveal the adsorption mechanism of the adsorbates on the surface. Chen et al [11,12,13,14] and Li et al [15,16] investigated the adsorption mechanism of H 2 O, CaOH, and O 2 on the pyrite surface. The above study showed that it is feasible to calculate the adsorption of the molecule on the pyrite surface based on the Density Functional Theory.…”

Section: Introductionmentioning

confidence: 99%

Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry

Peng

Liu

2019

Molecules

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To investigate the effect of carbon defects on the hydrophilicity of the whole surface of the coal pyrite, the adsorption of the single H2O molecule at different sites of the coal pyrite surface was studied with the DFT calculation. It was found that, like the ideal pyrite, the single H2O molecule can stably adsorb at the doping-position, the ortho-position and the meta-position of the coal pyrite. The covalent bond and anti-bond were formed between O (water molecule) and Fe (the coal pyrite) through the Fe 3d orbital and O 2p orbital. Meanwhile, the S–H bond was replaced by the C–H bond. But away from the carbon defect centre, the adsorption of the single H2O molecule increased gradually and the Fe–O covalent bond strength between the single H2O molecule and the pyrite strengthened, which eventually became close to that of the undoped coal pyrite surface.

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Section: Introductionmentioning

confidence: 99%

Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry

Peng

Liu

2019

Molecules

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“…While it is well-known that a mineral's surface structure is transformed by contact with water, previous studies have investigated the interaction of flotation reagents with the surface modeled in the structure found under ultra-high vacuum conditions [28][29][30][31]. 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.…”

Section: Introductionmentioning

confidence: 99%

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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“…In recent years, with the rapid developments of theoretical and computational chemistry, more effective methods can be adopted to visually investigate the interaction mechanisms between reagents and minerals at a microscopic level. Density functional theory (DFT) calculation is a kind of simulation method whose application in mineral processing is relatively mature [12,23] and it has great potential to provide novel and microcosmic insights into the flotation process [24,25] which cannot be obtained in conventional experimental studies. For example, Zhu et al [12] intensively studied the interaction mechanism between collector α-Bromolauric acid and Ca 2+ -activated quartz (101) surface, and concluded that the essence of activation and flotation of quartz was that Ca(OH) + ions served as a bridge between the collector and the mineral surface.…”

Section: Introductionmentioning

confidence: 99%

Novel Insights into the Hydroxylation Behaviors of α-Quartz (101) Surface and its Effects on the Adsorption of Sodium Oleate

Zhang

Hu$^{

et al. 2019

Minerals

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A scientific and rigorous study on the adsorption behavior and molecular mechanism of collector sodium oleate (NaOL) on a Ca2+-activated hydroxylated α-quartz surface was performed through experiments and density functional theory (DFT) simulations. The rarely reported hydroxylation behaviors of water molecules on the α-quartz (101) surface were first innovatively and systematically studied by DFT calculations. Both experimental and computational results consistently demonstrated that the adsorbed calcium species onto the hydroxylated structure can significantly enhance the adsorption of oleate ions, resulting in a higher quartz recovery. The calculated adsorption energies confirmed that the adsorbed hydrated Ca2+ in the form of Ca(H2O)3(OH)+ can greatly promote the adsorption of OL− on hydroxylated quartz (101). In addition, Mulliken population analysis together with electron density difference analysis intuitively illustrated the process of electron transfer and the Ca-bridge phenomenon between the hydroxylated surface and OL− ions. This work may offer new insights into the interaction mechanisms existing among oxidized minerals, aqueous medium, and flotation reagents.

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Computational simulation of adsorption and thermodynamic study of xanthate, dithiophosphate and dithiocarbamate on galena and pyrite surfaces

Cited by 74 publications

References 18 publications

Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry

Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry

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

Novel Insights into the Hydroxylation Behaviors of α-Quartz (101) Surface and its Effects on the Adsorption of Sodium Oleate

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