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Potolokov, V. N.; Ефремов, В. Н.; Zhukov, E. G.; Pashinkin, A. S.; Потолоков, Н. А.; Федоров, В. А.

doi:10.1023/a:1021878900691

Cited by 10 publications

(4 citation statements)

References 2 publications

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“…Before the computational details are described below, the choice of the experimental DH f Ø value of As, to be used in the derivation of the DH f Ø values of AsX n as mentioned above, is considered first. Available experimental DH f Ø values of As 5,6,[16][17][18][19][20][21][22][23][24][25][26][27] reported in the literature are shown in Table 1. It can be seen that their values range from 68.4 to 75.5 kcal mole À1 , and have an averaged value of ca.…”

Section: Theoretical Considerations and Computational Detailsmentioning

confidence: 99%

The enthalpies of formation of AsXn molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations

Mok

Lee

Chau

et al. 2011

Phys. Chem. Chem. Phys.

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RCCSD(T) and UCCSD(T)-F12x calculations were performed on AsX(n) molecules, where X = H, F or Cl, and n = 1, 2 or 3, and related species, in order to evaluate their enthalpies of formation (ΔH(f)(Ø)). The recommended ΔH(f)(Ø) values obtained from the present investigation are AsH, 57.7(2); AsF, -7.9(3); AsCl, 27.2(4); AsH(2), 39.8(4); AsF(2), -96.6(9); AsCl(2), -17.8(10); AsH(3), 17.1(4); AsF(3)-196.0(5) and AsCl(3), -59.1(27) kcal mole(-1). These values are anchored only on one thermodynamic quantity, namely, ΔH(f)(Ø)(As) (= 70.3 kcal mole(-1)). In the calculations, the fully-relativistic small-core effective core potential (ECP10MDF) was used for As. Contributions from outer core correlation of As 3d(10) electrons were computed explicitly in both RCCSD(T) and UCCSD(T)-F12 calculations with additional tight basis functions designed for As 3d(10) electrons. Basis sets of up to augmented correlation-consistent polarized valence quintuple-zeta (aug-cc-pV5Z) quality were used in RCCSD(T) calculations and computed relative electronic energies were extrapolated to the complete basis set (CBS) limit. For the simplified, explicitly correlated UCCSD(T)-F12x calculations, basis sets of up to quadruple-zeta (QZ) quality were employed. Based on the RCCSD(T)/CBS benchmark values, the reliability of available theoretical and experimental values have been assessed.

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Section: Theoretical Considerations and Computational Detailsmentioning

confidence: 99%

The enthalpies of formation of AsXn molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations

Mok

Lee

Chau

et al. 2011

Phys. Chem. Chem. Phys.

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“…For example, Yang et al (2019) successfully prepared elemental arsenic by reducing calcium arsenate slag with charcoal powder as the reductant at 900 °C for 150 min, resulting in an arsenic product with a purity of 94.5%. 26 Similarly, Potolokov et al (2003) used hydrogen to reduce arsenic trichloride at 750 °C and obtained 99.99% elemental arsenic. 27 While the higher quality of the obtained elemental arsenic is notable, it is essential to address the challenges posed by the energy consumption, adverse operating conditions, and severe corrosive effects on equipment due to the reactivity of elemental arsenic vapor with most metals associated with the high-temperature process.…”

Section: Introductionmentioning

confidence: 99%

“…26 Similarly, Potolokov et al (2003) used hydrogen to reduce arsenic trichloride at 750 °C and obtained 99.99% elemental arsenic. 27 While the higher quality of the obtained elemental arsenic is notable, it is essential to address the challenges posed by the energy consumption, adverse operating conditions, and severe corrosive effects on equipment due to the reactivity of elemental arsenic vapor with most metals associated with the high-temperature process. Recently, electrochemical approaches have gained attention due to their simplicity and the high purity of the resulting product.…”

Section: Introductionmentioning

confidence: 99%

Green Route to Arsenic Detoxification: Mechanochemical Transformation of As₂O₃ to As(0)

Che,

Zhang,

Asselin

et al. 2024

ACS Sustainable Chem. Eng.

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With the continuous exploitation of arsenic-containing resources and growing concern over arsenic contamination, the disposal of arsenic has become a global challenge. Elemental arsenic, because of its nontoxic nature, is considered a preferred form for arsenic detoxification and mitigation. We introduce an innovative and eco-friendly method to convert the highly toxic arsenic trioxide into nonpoisonous elemental arsenic via a mechanochemical processing at room temperature. Utilizing zinc powder as the reductant and acetic acid as the reaction medium, we achieved a remarkable reduction efficiency of 92.5%, producing elemental arsenic of approximately 99% purity. Thermodynamic analysis revealed the pivotal role of acetic acid in stabilizing the reaction system and eliminating the formation of arsine. Density functional theory calculations further confirmed that the reduction of H3AsO3 on the zinc surface was the dominant reaction in the Zn–CH3COOH–As2O3 system. The introduction of mechanical force lowered the relative energy of the reaction, resulting in superior reduction performance under relatively mild conditions. These findings could pave the way for the safe disposal of arsenic-containing waste and offer a sustainable route to reducing the toxicity of arsenic trioxide.

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“…Chlorination distillation is the main method for deep removal of antimony from crude arsenic. This is achieved by taking advantage of the different boiling points of AsCl 3 (130.2 • C) and SbCl 3 (220.3 • C) [3]. However, this process has some problems, such as a long production process, high production cost, and low treatment capacity.…”

Section: Introductionmentioning

confidence: 99%

Removal of Antimony from Industrial Crude Arsenic by Vacuum Sublimation: Combination of Thermodynamics and Ab Initio Molecular Dynamics

Zuo,

Duan,

Liu

et al. 2024

Metals

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Thermodynamic theory was employed in this study to investigate the feasibility of separating antimony (Sb) from crude arsenic (As) using vacuum sublimation. Ab initio molecular dynamics simulations are used to calculate the structure, stability, and diffusion properties of AsmSbn (m + n ≤ 6) clusters. As4, As3Sb, As2Sb2, and AsSb3 are the possible clusters in this thermodynamic calculation, and the molecular dynamics results confirmed their structural stability and stabilization in the gas phase. As4 had the largest diffusion coefficients, which is the reason it separates from the Sb-containing clusters (As3Sb, As2Sb2, and AsSb3) during gas-phase diffusion and condensation processes. The experimental results show that As vapor was transformed from crystalline to amorphous with increasing subcooling, and the Sb-containing clusters that enter the gas phase were mainly condensed and deposited at the proximal end of the heating zone. Not considering the volatilization rate, the removal rate of Sb in products can reach 99.35% by increasing the condensation disk and expanding the condensation zone; thus, experiments confirmed that industrial crude arsenic can realize deep Sb removal after vacuum sublimation.

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Cited by 10 publications

References 2 publications

The enthalpies of formation of AsXn molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations

The enthalpies of formation of AsXn molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations

Green Route to Arsenic Detoxification: Mechanochemical Transformation of As₂O₃ to As(0)

Removal of Antimony from Industrial Crude Arsenic by Vacuum Sublimation: Combination of Thermodynamics and Ab Initio Molecular Dynamics

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Untitled

Cited by 10 publications

References 2 publications

The enthalpies of formation of AsXn molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations

The enthalpies of formation of AsXn molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations

Green Route to Arsenic Detoxification: Mechanochemical Transformation of As2O3 to As(0)

Removal of Antimony from Industrial Crude Arsenic by Vacuum Sublimation: Combination of Thermodynamics and Ab Initio Molecular Dynamics

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Green Route to Arsenic Detoxification: Mechanochemical Transformation of As₂O₃ to As(0)