A DFT study of the effect of natural impurities on the electronic structure of galena

Chen, Jianhua; Wang, Lei; Chen, Ye; Guo, Jin

doi:10.1016/j.minpro.2010.11.001

Cited by 47 publications

(5 citation statements)

References 21 publications

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“…In particular, abundant trace impurities of Mn and Sb in galena were shown to lead to an over-oxidation. In comparison, impurities of Ag, Cu, Zn, Tl and Cd were shown to have no effect on the type of semi-conductor (Chen et al, 2011).…”

Section: Galenamentioning

confidence: 85%

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Oxidative dissolution of hydrothermal mixed-sulphide ore: An assessment of current knowledge in relation to seafloor massive sulphide mining

Fallon

Petersen

Brooker

et al. 2017

Ore Geology Reviews

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The weathering process of seafloor massive sulphide (SMS) deposits can be considered analogous to weathering of terrestrial volcanogenic massive sulphides (VMS) deposits. However, in the context of SMS deposits, the process occurs in chemically buffered waters of near neutral pH, resulting in the formation of insoluble Fe oxy-hydroxide minerals including goethite and hematite as well as sulphates such as jarosite. As a result of this precipitation, it is commonly assumed that any SMS deposit is unlikely to exhibit a significant loss of metals (dissolution and release of heavy metals) into the water column. However, galvanic interactions have never been considered in this seafloor context, whilst they have already been shown to have the ability to increase dissolution significantly in terrestrial deposits. If heavy metal release is not temporally balanced by precipitation of oxide phases, there is the potential that these metal occurrences lose economic value. This is specifically significant if there is an SMS deposits Oxidation Galvanic Cells Metal release Economic potential Mining impact

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Section: Galenamentioning

confidence: 85%

“…Typical trace elements in galena include Ag, Cu, Zn, As, Sb, Bi, Cd, Tl, and In (Chen et al, 2011). Pridmore and Shuey (1976) suggest that donor defects related to Sb and Bi along with a deficiency in S make most galena n-type.…”

Section: Galenamentioning

confidence: 99%

Oxidative dissolution of hydrothermal mixed-sulphide ore: An assessment of current knowledge in relation to seafloor massive sulphide mining

Fallon

Petersen

Brooker

et al. 2017

Ore Geology Reviews

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“…In the computational (density-functional theory) studies of Chen et al (2011) [70] for galena, it was suggested that trace impurities of Mn, and Sb lead to higher oxidation rates of galena. If applied to our context, elevated contents of Sb in galena are consistently seen in both this study and the published literature and could indicate a high potential toxicity during mining.…”

Section: Galena (Sb Zn Ag CD and As)mentioning

confidence: 99%

“…However, in order to constrain the potential toxicity of SMS deposits, it is important to study not only the bulk chemistry but also the mineralogy and trace element distribution. Understanding the trace content of sulfides is imperative to understanding their subsequent dissolution, where particular impurities are known to increase the oxidation rate of specific minerals [69][70][71][72][73][74]. Characteristics of a deposit that affect its oxidation and dissolution potential can be helpful tools in predicting leaching and associated potential toxicity, and ultimately allow comparisons of potential environmental impact [75].…”

Section: Introductionmentioning

confidence: 99%

Geological, Mineralogical and Textural Impacts on the Distribution of Environmentally Toxic Trace Elements in Seafloor Massive Sulfide Occurrences

et al. 2019

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With mining of seafloor massive sulfides (SMS) coming closer to reality, it is vital that we have a good understanding of the geochemistry of these occurrences and the potential toxicity impact associated with mining them. In this study, SMS samples from seven hydrothermal fields from various tectonic settings were investigated by in-situ microanalysis (electron microprobe (EMPA) and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS)) to highlight the distribution of potentially-toxic trace elements (Cu, Zn, Pb, Mn, Cd, As, Sb, Co, Ni, Bi, Ag and Hg) within the deposits, their minerals and textures. We demonstrate that a combination of mineralogy, trace element composition and texture characterisation of SMS from various geotectonic settings, when considered along with our current knowledge of oxidation rates and galvanic coupling, can be used to predict potential toxicity of deposit types and individual samples and highlight which may be of environmental concern. Although we cannot quantify toxicity, we observe that arc-related sulfide deposits have a high potential toxicity when compared with deposits from other tectonic settings based on their genetic association of a wide range of potentially toxic metals (As, Sb, Pb, Hg, Ag and Bi) that are incorporated into more reactive sulfosalts, galena and Fe-rich sphalerite. Thus, deposits such as these require special care when considered as mining targets. In contrast, the exclusive concern of ultra-mafic deposits is Cu, present in abundant, albeit less reactive chalcopyrite, but largely barren of other metals such as As, Pb, Sb, Cd and Hg. Whilst geological setting does dictate metal endowment, ultimately mineralogy is the largest control of trace element distribution and subsequent potential toxicity. Deposits containing abundant pyrrhotite (high-temperature deposits) and Fe-rich sphalerite (ubiquitous to all SMS deposits) as well as deposits with abundant colloform textures also pose a higher risk. This type of study can be combined with “bulk lethal toxicity” assessments and used throughout the stages of a mining project to help guide prospecting and legislation, focus exploitation and minimise environmental impact.

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“…In recent years, the development of density functional theory in flotation has provided possibilities for exploring the influence of surface environment on the properties of metal ions. The literature has used density functional theory to study the effects of lattice defects and surface spatial structure on the properties of sulfide mineral surfaces and the adsorption of reagents [12][13][14][15][16][17][18] . Additionally, the hydrated environment on the mineral surface also has a significant impact on the adsorption of flotation reagents [19][20] .…”

Section: Introductionmentioning

confidence: 99%

Influences of coordination structures on the electronic properties of Zn ion and the adsorption of O-containing and S-containing molecules

Liu,

Wu,

Liu

et al. 2024

J. Phys.: Conf. Ser.

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Ligands in minerals have an important effect on the chemical properties of metal ions. The electronic properties of Zn ions formed by O and S ligands have been studied using density functional theory (DFT), and the interaction strength between O and S-containing molecules and Zn ions has been analyzed. The results show that the electronic properties of Zn ions may be influenced by the type of ligands, the number of ligands, and the distance between ligands and Zn ions. The adsorption capacity of zinc ions decreased with an the in increase ligand coordination number, but increased with an increase in the distance between the ligand and zinc ion. The adsorption of O- and S-containing molecules on sphalerite smithsonite and hemimorphite was then studied. It was indicated that O-containing molecules had a strong collecting ability for sphalerite, smithsonite and hemimorphite, but the adsorption capacity of S-containing molecules was weaker than that of O-containing molecules. The influence of water molecules on the adsorption behavior of O- and S-containing molecules was studied. The results of the calculations show that the relationship between H2O and O-containing sulfur-containing molecules is competitive adsorption on the surface of sphalerite smithsonite and hemimorphite. Adsorption of water molecules can reduce the adsorption energy of O-containing and S-containing molecules on mineral surfaces.

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A DFT study of the effect of natural impurities on the electronic structure of galena

Cited by 47 publications

References 21 publications

Oxidative dissolution of hydrothermal mixed-sulphide ore: An assessment of current knowledge in relation to seafloor massive sulphide mining

Oxidative dissolution of hydrothermal mixed-sulphide ore: An assessment of current knowledge in relation to seafloor massive sulphide mining

Geological, Mineralogical and Textural Impacts on the Distribution of Environmentally Toxic Trace Elements in Seafloor Massive Sulfide Occurrences

Influences of coordination structures on the electronic properties of Zn ion and the adsorption of O-containing and S-containing molecules

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