Stabilization mechanism of arsenic-sulfide slag by density functional theory calculation of arsenic-sulfide clusters

Liu, Fansong; Xu, Qiujing; Liang, Huizhi; Wang, Haiying; Zhong, Cheng; Min, Xin; Zhang, Liyuan

doi:10.1016/j.jhazmat.2020.124567

Cited by 11 publications

(2 citation statements)

References 49 publications

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“…Clusters are considered as a new kind of material structure between atomic molecules and macroscopic solids, which can represent the transition state of various materials from atomic molecules to massive materials and guide experiments. [ 21 ] Therefore, the study of Al–Ti clusters is useful to understand the interaction between Al and Ti atoms in the Al–Ti system and the effect of Ti‐based grain refiner on Al alloy. In this paper, the ground‐state structure of Al n Ti n ( n = 2–12) clusters was obtained by ab initio MD (AIMD).…”

Section: Introductionmentioning

confidence: 99%

A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

Zhao

Chen

Wang

et al. 2022

Physica Status Solidi (b)

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Herein, Al n Ti n (n = 2–12) clusters are studied by density‐functional theory method. The evolution of the geometric structure shows that Ti atoms tend to gather inside the clusters. The analysis of the relative stability and highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap show that Al n Ti n (n = 2–12) clusters tend to be stable and the bonding probability increases when n > 8. Nature bond orbitals (NBO) results show that the strong d‐orbital effect between Ti atoms results in the formation of TiTi bonds more easily than AlTi bonds, which leads to the enrichment of Ti atoms inside the Al n Ti n (n = 2–12) clusters. When n ≥ 8, Al atoms that surround the core formed by Ti atoms tend to form stable triangular configuration, which is stable adsorption site for Al atoms. Herein, the grain‐refining effect of TiAl3 grain refiners in Al alloys at the atomic level can be explained.

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Section: Introductionmentioning

confidence: 99%

A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

Zhao

Chen

Wang

et al. 2022

Physica Status Solidi (b)

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“…Arsenic is easily volatilized and transferred in the process of pyrometallurgy, leading to the generation of all kinds of hazardous waste. Smelter ash, as one of the most typical, not only contains arsenic, but also contains a certain amount of lead, antimony, copper, zinc, cadmium and other valuable metals [1][2][3]. From the perspectives of resource recovery and environmental protection, the resource utilization and harmless disposal of smelter ashes have become urgent [4].…”

Section: Introductionmentioning

confidence: 99%

Separation and Stabilization of Arsenic from Lead Slime by the Combination of Acid Leaching and Forming Scorodite

Liu

et al. 2021

Minerals

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In this paper, a scheme is proposed for the treatment of arsenic-containing lead slime by the combination of acid pressure oxidation leaching and forming scorodite. On the basis of thermodynamic calculations, the effects of six factors including acid concentration, oxygen partial pressure (pO2), liquid to solid ratio (L/S), agitating speed, leaching time and temperature for the removal of arsenic were studied in an acid pressure oxidation leaching process, then the optimum leaching conditions were established: L/S of 10 mL/g, leaching time of 2.5 h, pO2 of 2.0 MPa, leaching temperature of 170 °C, acid concentration of 100 g/L and stirring speed of 300 r/min. Under the optimal conditions, the leaching rate of arsenic from lead slime reached 99.10% and the arsenic content of the leaching residue was about 0.80%. After a decontamination procedure, the total arsenic concentration in the acid solution obtained from leaching experiments was 37.18 g/L, and the initial pH was 0.50. Finally, as high as 98.5% of arsenic extracted from the lead slime was stabilized in the form of scorodite (FeAsO4·2H2O) by the precipitation process under the following conditions: initial pH value of 1.0, Fe(II)/As molar ratio of 1.3, pO2 of 2.5 MPa, temperature of 160 °C and precipitation time of 2.0 h.

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Thermodynamic Evaluation and Optimization of the Ag-As-S system

Kidari

Chartrand

2023

J. Phase Equilib. Diffus.

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A critical evaluation of all available phase diagram and thermodynamic data has been performed for Ag-As, Ag-S, As-S and Ag-As-S systems, including a detailed review of the gaseous species involved in the As-S system. Thermodynamic assessments over the whole composition range for these four systems are presented using the CALPHAD method. To predict thermodynamic properties and phase equilibria, the Modified Quasichemical Model for short range ordering was used for the liquid phases, and the Compound Energy Formalism was used for the solid solutions. For the As-S binary system, natural logarithm terms for the temperature dependence of the excess Gibbs energy of the liquid solution have been used. This led to a significant improvement compared with the previous assessment of this system. The optimization of Ag-As-S systems is in good agreement with the existing experimental data.

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Stabilization mechanism of arsenic-sulfide slag by density functional theory calculation of arsenic-sulfide clusters

Cited by 11 publications

References 49 publications

A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

Separation and Stabilization of Arsenic from Lead Slime by the Combination of Acid Leaching and Forming Scorodite

Thermodynamic Evaluation and Optimization of the Ag-As-S system

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Stabilization mechanism of arsenic-sulfide slag by density functional theory calculation of arsenic-sulfide clusters

Cited by 11 publications

References 49 publications

A DFT Study of AlnTin (n = 2–12) Alloy Clusters

A DFT Study of AlnTin (n = 2–12) Alloy Clusters

Separation and Stabilization of Arsenic from Lead Slime by the Combination of Acid Leaching and Forming Scorodite

Thermodynamic Evaluation and Optimization of the Ag-As-S system

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A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters