DFT computation of Cu adsorption on the S atoms of sphalerite (110) surface

Liu, Jian; Wen, Shuming; Chen, Xiumin; Bai, Shaojun; Liu, Dan; Cao, Qinbo

doi:10.1016/j.mineng.2013.03.026

Cited by 44 publications

(7 citation statements)

References 13 publications

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“…The Mulliken charge of the exposed S anions is −0.24e, approximately 2.18 times higher than that of the unexposed S anions in the lower layers, whereas for the exposed Zn ions, the enhancement is a factor of 1.5. Even though the Mulliken population value is relatively small 32,33 (probably because of the difference among model sizes, computational functionals, and specific settings), one can expect that these enhanced electrostatic characteristics are beneficial in exciting the outer-shell electrons of Hg 0 and thereby enhancing the binding strength of the material. Hg 0 Binding on the ZnS(110) Surface.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Binding of Mercury Species and Typical Flue Gas Components on ZnS(110)

Feng

Liu

et al. 2017

Energy Fuels

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Environmentally benign zinc sulfide (ZnS), consisting entirely of “active” sites, has shown promising efficiency for capturing mercury from flue gas in recent experimental studies. In this work, the binding mechanism of Hg0 on the ZnS(110) surface was investigated by the density functional theory (DFT) method. Meanwhile, the binding of two additional mercury forms, HgCl and HgCl2, and three essential flue gas components, H2O, SO2, and HCl, and their further effects on the strength of Hg0 binding on the ZnS(110) surface were also evaluated. The results showed that, consistent with experimental observations, Hg0 can be chemisorbed on the ZnS(110) surface with binding energies (BEs) as high as −87.80 kJ/mol. The enhanced electrostatic characteristics on the activated surface, especially the Zn sites, are beneficial to exciting the outer-shell electrons of Hg0 and thereby enhancing the binding strength of the material. HgCl and HgCl2 were found to be chemisorbed with the highest BEs of −174.33 and −132.79 kJ/mol, respectively. Moreover, H2O was found to have a positive effect on Hg0 binding, whereas SO2 and HCl have negligible effects. Our theoretical calculations demonstrate that ZnS has great potential to serve as a novel sorbent for the efficient removal of mercury from coal-combustion flue gas.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Binding of Mercury Species and Typical Flue Gas Components on ZnS(110)

Feng

Liu

et al. 2017

Energy Fuels

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“…Examples include the time-reversal symmetric topological insulators, bosonic SPT phases with Z N symmetry, and topological superconductors protected by Z 2 × Z 2 symmetries. These examples have been also analyzed in the literature by different methods [31][32][33][34][35] . The organization of the rest of the paper is as follows.…”

Section: Working Principlesmentioning

confidence: 99%

“…As before 9 the edge of a Z N symmetric SPT is described by a Kmatrix Luttinger liquid with K = σ x in Eq. (31). The symmetry acts aŝ…”

Section: F Generalization To Zn Casesmentioning

confidence: 99%

Boundary conformal field theory and symmetry-protected topological phases in 2+1 dimensions

et al. 2017

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We propose a diagnostic tool for detecting nontrivial symmetry-protected topological (SPT) phases protected by a symmetry group G in 2 + 1 dimensions. Our method is based on directly studying the 1 + 1-dimensional anomalous edge conformal field theory (CFT) of SPT phases. We claim that if the CFT is the edge theory of an SPT phase, then there must be an obstruction to cutting it open. This obstruction manifests as the in-existence of boundary states in the CFT that preserves both the conformal symmetry and the global symmetry G. We discuss the relation between edgeability, i.e., the ability to find a consistent boundary state, and gappability, i.e., the ability to gap out a CFT, in the presence of G. We study several cases including time-reversal symmetric topological insulators, ZN symmetric bosonic SPT phases, and Z2 ×Z2 symmetric topological superconductors. CONTENTS

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“…Zhao et al [20] used the DFT calculations to investigate the effect of different adsorption sites of HS − on the smithsonite (1 0 1) surface on the surface structure and properties and revealed the optimal adsorption sites of HS − on the smithsonite surface. Liu et al [21,22] explored the mechanism of Cu adsorption on the sphalerite (1 1 0) surface by DFT calculations. Deng et al [3,23] used the DFT/B3LYP method to simulate the interaction between ethyl xanthate and Cu/Fe ions and calculated the action mechanism of Cu 2+ on chalcopyrite surface using DFT.…”

Section: Introductionmentioning

confidence: 99%

Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations

Huangfu

Zhang

et al. 2021

Minerals

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Cu2+ exhibited a good activation effect on specularite. However, its microscopic activation mechanism needs further study. Additionally, Cu2+ was mainly present in the flotation solution as Cu2+, Cu(OH)+, and Cu(OH)2 at pH = 7. Therefore, density functional theory (DFT) calculations were used to investigate the effect of Cu species such as Cu2+, Cu(OH)+, and Cu(OH)2 adsorbed on the crystal structure and properties of the specularite (0 0 1) surface. The adsorption mechanism of different Cu components on the surface was also further clarified by the analyses of the adsorption model, adsorption energy, partial density of states (PDOS), charge transfer, and bond properties. In addition, the obtained results are discussed. Based on the obtained results, it can be concluded that the geometric structure and electronic properties on the surface changed after adsorbing Cu components and that the O3–Fe1–O1 structure was more susceptible to the adsorbates. The adsorption engines results show that Cu components could be spontaneously adsorbed onto the specularite (0 0 1) surface with adsorption energies of −0.76, −0.85, and −1.78 eV, corresponding to Cu2+, CuOH+, and Cu(OH)2, respectively. Therefore, the adsorption stability of the Cu species on the specularite surface increased in the order of Cu2+ < Cu(OH)+ < Cu(OH)2. Additionally, the adsorption sites for Cu species on the surface were different. Cu2+ interacted mainly with O atoms on the surface, forming Cu–O complexes, while Cu(OH)+ and Cu(OH)2 acted mainly through the O atom of –OH, interacting with Fe atoms to form Cu–O–Fe complexes. The formation of Cu–O and Cu–O–Fe complexes increased the adsorption sites for sodium oleate, with more hydrophobic species being generated to improve the floatability of specularite.

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DFT computation of Cu adsorption on the S atoms of sphalerite (110) surface

Cited by 44 publications

References 13 publications

Binding of Mercury Species and Typical Flue Gas Components on ZnS(110)

Binding of Mercury Species and Typical Flue Gas Components on ZnS(110)

Boundary conformal field theory and symmetry-protected topological phases in 2+1 dimensions

Study of the Effect of Absorbed Cu Species on the Surface of Specularite (0 0 1) by the DFT Calculations

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