The effect of surface vacancy on adsorption of HS on smithsonite (101) surface: A DFT study

Luo, Yi; Ou, Leming; Zhang, Guofan; Chen, Jianhua; Li, Yuqiong; Shi, Qing; Zhu, Bo; Xia, Yuqin; Chen, Siying; Zhang, Zhengjun; Mai, Qiongyin; Zhou, Hao; Zhou, Hao

doi:10.1016/j.colsurfa.2021.126713

Cited by 32 publications

(2 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…found that H2O would strongly interact with S-species on the smithsonite surface. Luo et al (2021) also confirmed that water molecules have a significant influence on the adsorption of smithsonite. compared the effects of different carboxylic acid collectors on the smithsonite (101) surface with and without water molecules.…”

Section: Introductionmentioning

confidence: 53%

Influence of hydrated Ca2+ and Mg2+ complexes on the sulfidization of smithsonite: Density functional based tight binding (DFTB+) study

Wu¹,

Tang²,

Chen³

et al. 2022

Physicochem. Probl. Miner. Process.

View full text Add to dashboard Cite

Ca2+ and Mg2+ are the most dominating unavoidable ions in the smithsonite flotation. In this paper, the effect of Ca2+ (Mg2+) on the surface of smithsonite sulfidization in a system where water molecules are present was investigated using density functional based tight binding (DFTB+) simulations for the first time. The results indicated that the adsorption of hydrated Ca2+ complexes is stronger than that of hydrated Mg2+ complexes on the hydrated smithsonite (101) surface. In addition, at low concentrations of sodium sulfide, there is no adsorption of HS- on the surface pre-adsorbed with hydrated Ca2+ complexes, but only on the surface pre-adsorbed with hydrated Mg2+ complexes. At high concentrations of Na2S, S2- weakens the adsorption of hydrated Ca2+ complexes due to competitive adsorption, but the presence of S2- could desorb hydrated Mg2+ complexes from the surface. The results compared the differences in effects of Ca2+ and Mg2+ on smithsonite sulfidization, which could provide an atomic scale basis for researching the surface sulfidization of oxide minerals.

show abstract

Section: Introductionmentioning

confidence: 53%

Influence of hydrated Ca2+ and Mg2+ complexes on the sulfidization of smithsonite: Density functional based tight binding (DFTB+) study

Wu¹,

Tang²,

Chen³

et al. 2022

Physicochem. Probl. Miner. Process.

View full text Add to dashboard Cite

show abstract

“…The strength of the Zn-O bond in the smithsonite crystal is weaker than that of the C-O bonds in the carbonate groups. As a result, the Zn-O bond is more prone to fracture during crushing and grinding, leading to the exposure of fresh Zn sites on the mineral surface [30,31]. Smithsonite is a semisoluble mineral with a solubility product constant of 1.46 × 10 −10 .…”

Section: Crystal Structures and Surface Properties Of Typical Zinc Ox...mentioning

confidence: 99%

Recent Progress on Chelating Reagents in Flotation of Zinc Oxide Ores: A Review

Song,

Wen,

Han

et al. 2023

Minerals

View full text Add to dashboard Cite

Zinc oxide minerals (primarily smithsonite and hemimorphite) are important sources of Zn. Flotation is the most widely used method of enriching zinc oxide minerals for mineral processing. Chelating reagents have received extensive attention for the flotation of zinc oxide ores because of their high selectivity and stability. This paper systematically summarizes the selective separation performance and mechanisms of various chelating reagents as collectors, activators, and depressants in the flotation of zinc oxide ores. The types and mechanisms of chelating reagents in the flotation of zinc oxide ores are discussed, providing new ideas for the development of efficient flotation reagents for zinc oxide ores.

show abstract

Effects of sulfur‐ and Fe‐deficient defects on the decomposition of hydrogen peroxide H₂O₂ on pyrite surface

Feng,

Li,

Luo

et al. 2024

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

There is still a lack of research on the effect of the S and Fe vacancy on the adsorption mechanism of peroxide (H2O2) on the pyrite surface. In this work, the adsorption of H2O2 molecules on the perfect and defective pyrite surface is simulated based on density functional theory (DFT). The results indicated that the adsorption energy of H2O2 molecules on the S‐vacancy surface is relatively lower than that on the perfect surface and dissociative adsorption entirely occurs, while the adsorption behavior of H2O2 molecules on the S‐rich pyrite surface has not occurred. When the H2O2 molecules are adsorbed on the Fe‐rich pyrite surface, two products appear, one with two OH− species and the other with an H2O molecule and an O atom. The analysis of the transition state (TS) found that the dissociation of the H2O2 molecule producing two OH− species that bond with two Fe atoms is more likely to occur. In addition, based on the coordination chemistry, it is demonstrated that Fe atoms are more reactive around an S vacancy than on a perfect surface.

show abstract

The effect of surface vacancy on adsorption of HS on smithsonite (101) surface: A DFT study

Cited by 32 publications

References 46 publications

Influence of hydrated Ca<sup>2+</sup> and Mg<sup>2+</sup> complexes on the sulfidization of smithsonite: Density functional based tight binding (DFTB+) study

Influence of hydrated Ca<sup>2+</sup> and Mg<sup>2+</sup> complexes on the sulfidization of smithsonite: Density functional based tight binding (DFTB+) study

Recent Progress on Chelating Reagents in Flotation of Zinc Oxide Ores: A Review

Effects of sulfur‐ and Fe‐deficient defects on the decomposition of hydrogen peroxide H₂O₂ on pyrite surface

Contact Info

Product

Resources

About

The effect of surface vacancy on adsorption of HS on smithsonite (101) surface: A DFT study

Cited by 32 publications

References 46 publications

Influence of hydrated Ca<sup>2+</sup> and Mg<sup>2+</sup> complexes on the sulfidization of smithsonite: Density functional based tight binding (DFTB+) study

Influence of hydrated Ca<sup>2+</sup> and Mg<sup>2+</sup> complexes on the sulfidization of smithsonite: Density functional based tight binding (DFTB+) study

Recent Progress on Chelating Reagents in Flotation of Zinc Oxide Ores: A Review

Effects of sulfur‐ and Fe‐deficient defects on the decomposition of hydrogen peroxide H2O2 on pyrite surface

Contact Info

Product

Resources

About

Effects of sulfur‐ and Fe‐deficient defects on the decomposition of hydrogen peroxide H₂O₂ on pyrite surface