Density functional theory study of cyanide adsorption on the sphalerite (1 1 0) surface

Qiu, Tingsheng; Nie, Qingmin; He, Yuanqing; Yuan, Qinzhi

doi:10.1016/j.apsusc.2018.09.020

Cited by 13 publications

(1 citation statement)

References 32 publications

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“…Cyano (CN) was utilized in the DFT calculation for the simulation of the adsorption of anion CN − on the chalcopyrite surface, which was employed and proved to be appropriate for the DFT calculation of cyanide adsorption. 34,35 The bond length of CN after optimization was 1.190 Å, which was consistent with the result obtained by Chen 34 and very close to the experimental value of 1.153 Å, indicating that our calculation outcomes were reliable.…”

Section: ■ Conclusionsupporting

confidence: 89%

Density Functional Theory and XPS Studies of the Adsorption of Cyanide on Chalcopyrite Surfaces

et al. 2020

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In this work, both the density functional theory (DFT) calculation and X-ray photoelectron spectroscopy (XPS) were conducted to investigate the depression mechanisms of cyanide on the flotation performance of chalcopyrite. The density functional theory calculation results showed that cyanide could be adsorbed on a chalcopyrite (112) surface spontaneously, which preferably occurred on the surface Fe–Fe hollow site. Both C and N atoms of cyanide could bond with Fe atoms of the chalcopyrite (112) surface, while the interaction of Fe–C bond was more intense, where the Fe 3d orbital donated electrons to the hybrid sp orbital of a C atom forming a back-donating bond. XPS analysis indicated that the chemical interaction between cyanide and surface Fe atoms occurred, resulting in the generation of a hydrophilic iron–cyanide complex on the chalcopyrite surface, which deteriorated the flotation performance of chalcopyrite.

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Section: ■ Conclusionsupporting

confidence: 89%

Density Functional Theory and XPS Studies of the Adsorption of Cyanide on Chalcopyrite Surfaces

et al. 2020

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Carbon consumption and adsorption-regeneration of H2S on activated carbon for coke oven flue gas purification

Lin

et al. 2021

Environ Sci Pollut Res

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Carbon consumption of activated carbon varies with the sulfur-containing products. In this work, differential thermogravimetric (DTG), electron paramagnetic resonance (ESR), X-ray photoelectron spectroscopy (XPS), and temperature programmed desorption (TPD) were used to reveal the adsorptionregeneration process of H 2 S and the effect of adsorption products on carbon consumption. H 2 S reacts with the C=C bond to form C-S bond as an intermediate state, followed by the formation of elemental sulfur. It directly sublimates at approximately 380 °C , about 30 °C higher than the decomposition temperature of H 2 SO 4 . In the thermal regeneration process, the elemental sulfur in the form of monoclinic sulfur (S 8 ) rst breaks into in nitely long chain molecules (S ∞ ) and then into small molecules, nally into sulfur vapor. The desorption of elemental sulfur consumes less oxygen and carbon functional groups, reducing the chemical carbon consumption by 59.8% than H 2 SO 4 . The compressive strength reduces less due to its slight effect on the disordered graphitic structure. H 2 S also reacts with the C=O bond to form H 2 SO 3 or H 2 SO 4 . The desorption of H 2 SO 3 does not require carbon consumption. The decomposition of H 2 SO 4 needs to react with C=C bond to release SO 2 , CO 2 , and CO, and the compressive strength of activated carbon signi cantly decreases. The carbon consumption originates from two aspects, the one from the regeneration of sulfur-containing products is more than twice of the other one from the decomposition of oxygen-containing functional groups.

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Selective Adsorption Mechanism of Zinc Ions on the Surfaces of Galena and Sphalerite in the Flotation Separation of Pb-Zn

Zhang,

Sun,

Zhang

et al. 2023

JOM

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Density functional theory study of cyanide adsorption on the sphalerite (1 1 0) surface

Cited by 13 publications

References 32 publications

Density Functional Theory and XPS Studies of the Adsorption of Cyanide on Chalcopyrite Surfaces

Density Functional Theory and XPS Studies of the Adsorption of Cyanide on Chalcopyrite Surfaces

Carbon consumption and adsorption-regeneration of H2S on activated carbon for coke oven flue gas purification

Selective Adsorption Mechanism of Zinc Ions on the Surfaces of Galena and Sphalerite in the Flotation Separation of Pb-Zn

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Density functional theory study of cyanide adsorption on the sphalerite (1 1 0) surface

Cited by 13 publications

References 32 publications

Density Functional Theory and XPS Studies of the Adsorption of Cyanide on Chalcopyrite Surfaces

Density Functional Theory and XPS Studies of the Adsorption of Cyanide on Chalcopyrite Surfaces

Carbon consumption and adsorption-regeneration of H2S on activated carbon for coke oven flue gas purification

Selective Adsorption Mechanism of Zinc Ions on the Surfaces of Galena and Sphalerite in the Flotation Separation of Pb-Zn

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Density functional theory study of cyanide adsorption on the sphalerite (1 1 0) surface