How Do Surface Defects Change Local Wettability of the Hydrophilic ZnS Surface? Insights into Sphalerite Flotation from Density Functional Theory Calculations

Sahraei, Abolfazl Alizadeh; Larachi, Faı̈çal

doi:10.1021/acs.jpcc.0c09034

Cited by 14 publications

(14 citation statements)

References 61 publications

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“…Surface S sites can be classified into lattice S sites, defective S sites, and surface polysulfur (S n 2– , where n ≥ 2) sites according to their coordination environment (Figure ). The exposed S sites over an ideal stable surface usually belongs to lattice S sites, such as the quadruple-coordinated S sites on the CuS(001) surface or the triple-coordinated S sites on the ZnS(110) surface .…”

Section: Raw Metal Sulfidesmentioning

confidence: 99%

Mechanisms of Gas-Phase Mercury Immobilized by Metal Sulfides from Combustion Flue Gas: A Mini Review

Deng

et al. 2022

Energy Fuels

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Atmospheric mercury (Hg) pollution has attracted global attention as a result of its great harm to the ecosystem. By virtue of abundant surface Hg-philic sulfur sites, metal sulfides have been regarded as a promising Hg adsorbent. The Hg adsorption performance of metal sulfides is mainly determined by the distribution of surface active sites; thus, it is crucial to understand the interactions between the Hg atom and different surface sites. In this review, the immobilization mechanism of the Hg atom over metal sulfides was systematically summarized. First, the roles of surface active sites, i.e., metal and sulfur sites, played in Hg 0 adsorption were systematically elaborated, to explain the excellent performance of metal sulfides. Second, the improvement on the Hg 0 adsorption ability of engineered metal sulfides was attributed to the reasonable regulation of surface unsaturation and the introduction of alien active sites. Eventually, the effects of flue gas components on mineral sulfides were illuminated from the perspective of the introduction/consumption of surface active sites. The objective of this review was to interpret the detailed Hg 0 immobilization mechanism and to provide guidance for developing metal-sulfide-based sorbents, and the future prospects and challenges related to the Hg 0 adsorption mechanism by metal sulfides were discussed.

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Section: Raw Metal Sulfidesmentioning

confidence: 99%

Mechanisms of Gas-Phase Mercury Immobilized by Metal Sulfides from Combustion Flue Gas: A Mini Review

Deng

et al. 2022

Energy Fuels

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“…The relative energy obtained by eq 1 is called "interaction energy" when E adsorbent and E adsorbate are the single point energy of the naked adsorbent surface and the adsorbate, retaining the structure as in the adsorbed situation. 49,50 The more negative values of E ads suggest stronger adsorption of the adsorbate on the adsorbent surface. Vacancies and dislocations are common defects within bulk materials, especially minerals 70−72 (applications discussed in section 3.5.2).…”

Section: Simulation Setups In Dftmentioning

confidence: 99%

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review

et al. 2023

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Froth flotation is the most versatile process in mineral beneficiation, extensively used to concentrate a wide range of minerals. This process comprises mixtures of more or less liberated minerals, water, air, and various chemical reagents, involving a series of intermingled multiphase physical and chemical phenomena in the aqueous environment. Today’s main challenge facing the froth flotation process is to gain atomic-level insights into the properties of its inherent phenomena governing the process performance. While it is often challenging to determine these phenomena via trial-and-error experimentations, molecular modeling approaches not only elicit a deeper understanding of froth flotation but can also assist experimental studies in saving time and budget. Thanks to the rapid development of computer science and advances in high-performance computing (HPC) infrastructures, theoretical/computational chemistry has now matured enough to successfully and gainfully apply to tackle the challenges of complex systems. In mineral processing, however, advanced applications of computational chemistry are increasingly gaining ground and demonstrating merit in addressing these challenges. Accordingly, this contribution aims to encourage mineral scientists, especially those interested in rational reagent design, to become familiarized with the necessary concepts of molecular modeling and to apply similar strategies when studying and tailoring properties at the molecular level. This review also strives to deliver the state-of-the-art integration and application of molecular modeling in froth flotation studies to assist either active researchers in this field to disclose new directions for future research or newcomers to the field to initiate innovative works.

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“…The most stable surface of sulfur S(110), sphalerite ZnS(110), pyrite FeS2(100) and lead sulfate PbSO4(001) were intercepted 1,21,22 . The surface was optimized in a restricted way, relaxing one surface and three layers of atoms in each mineral phase.…”

Section: Introductionmentioning

confidence: 99%

Interfacial Adsorption Mechanism of Diethyldithiocarbamate in High-Sulfur Residue Flotation

Liu¹,

He²,

Luo³

et al. 2023

Preprint

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Diethyldithiocarbamate (DDTC) has been employed in the sulfide ore flotation process, due to its excellent collection performance. Herein, we investigated the interfacial adsorption behavior of DDTC on four mineral phases of high-sulfur residue — sulfur, pyrite, sphalerite and lead sulfate. The adsorption behavior — adsorption structure and energy and electron localization function cross section — of DDTC and H2O were explored using density function theory calculation. The result was helpful to construct a co-adsorption model of DDTC and H2O, which was validated by the pure minerals flotation operation and the characterization of fourier transform infrared spectra. The co-adsorption model indicated that the DDTC adsorption on the sulfur, sphalerite and lead sulfate was weak with physical bonding, while its adsorption on the pyrite was strong with chemical bonding. Practical bench-scale operation of high-sulfur residue flotation was performed, whose result was different from that obtained from the pure mineral flotation. To explain the difference, our developed model predictions and the mineral fugacity pattern analysis on the high-sulfur residue flotation were synergistically used. Overall, this work first proposed the co-adsorption model of DDTC and H2O and provided important insights into the interfacial adsorption in the high-sulfur residue flotation.

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How Do Surface Defects Change Local Wettability of the Hydrophilic ZnS Surface? Insights into Sphalerite Flotation from Density Functional Theory Calculations

Cited by 14 publications

References 61 publications

Mechanisms of Gas-Phase Mercury Immobilized by Metal Sulfides from Combustion Flue Gas: A Mini Review

Mechanisms of Gas-Phase Mercury Immobilized by Metal Sulfides from Combustion Flue Gas: A Mini Review

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review

Interfacial Adsorption Mechanism of Diethyldithiocarbamate in High-Sulfur Residue Flotation

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