Theoretical Study on the Structures and IR Spectra of Hydration of Arsenates and Iron Arsenates

Hui-ji LI; Hai-jie SUN; Na LIU; Zhi-kun PENG; Yong-yu LI; Dan YAN

doi:10.3964/j.issn.1000-0593(2021)07-2071-06

Spectroscopy and Spectral Analysis, Volume. 41, Issue 7, 2071(2021)

Theoretical Study on the Structures and IR Spectra of Hydration of Arsenates and Iron Arsenates

Hui-ji LI^1、*, Hai-jie SUN^1、1;, Na LIU^1、1;, Zhi-kun PENG^{2、2; *;}, Yong-yu LI^1、1;, and Dan YAN^3、3;

Author Affiliations

¹1. School of Chemistry and Chemical Engineering, Zhengzhou Normal University, Zhengzhou 450044, China

²2. Henan Institutes of Advanced Technology, Zhengzhou University, Zhengzhou 450003, China

³3. Changjiang Institute of Survey, Planning, Design and Research, Wuhan 430010, China

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Figures & Tables(7)

Fig. 1. RDG vs sign[λ₂(r)ρ(r)] scatter diagrams (up) and color-filled RDG isosurface maps (down) of [H_mAsO₄(H₂O)₁₂]^m^-3(m=0~2) hydration clusters

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Fig. 2. Theoretical infrared spectra for hydration layers of [H_mAsO₄(H₂O)₁₂]^m^-3(m=0~2) species

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Fig. 3. The Hirshfeld charges for Fe and H_mAsO₄ of [H_mAsO₄(H₂O)₁₂]^m^-3 and [FeH_mAsO₄(H₂O)₃₀]^m⁺(m=0~2)

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Fig. 4. RDG vs sign[λ₂(r)ρ(r)] scatter diagrams (up) and color-filled RDG isosurface maps (down) of [FeH_mAsO₄(H₂O)₃₀]^m⁺(m=0~2) hydration clusters

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Fig. 5. Theoretical infrared spectra for hydration layers of [FeH_mAsO₄]^m⁺(m=0~2) species

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Table 1. Hydration energies and Hydrated thermodynamic parameters of [H_mAsO₄]^m^-3(m=0~2)
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Table 1. Hydration energies and Hydrated thermodynamic parameters of [H_mAsO₄]^m^-3(m=0~2)
Hydration reactions △E/(kJ·mol^-1) △G/(kJ·mol^-1)
${AsO}_{4}^{3 -}$ +12H₂O→[AsO₄(H₂O)₁₂]^3- -148.64 -107.73
${HAsO}_{4}^{2 -}$ +12H₂O→[HAsO₄(H₂O)₁₂]^2- -95.14 -54.73
H₂ ${AsO}_{4}^{-}$ +12H₂O→[H₂AsO₄(H₂O)₁₂]^- -92.03 -52.19

Table 2. Hydration energies and hydrated thermodynamic parameters of [FeH_mAsO₄]^m⁺(m=0~2)
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Table 2. Hydration energies and hydrated thermodynamic parameters of [FeH_mAsO₄]^m⁺(m=0~2)
Hydration reactions △E/(kJ·mol^-1) △G/(kJ·mol^-1)
[FeAsO₄]⁰+30H₂O→[FeAsO₄(H₂O)₃₀]⁰ -66.07 -25.51
[FeHAsO₄]⁺+30H₂O→[FeHAsO₄(H₂O)₃₀]⁺ -74.09 -33.34
[FeH₂AsO₄]²⁺+30H₂O→[FeH₂AsO₄(H₂O)₃₀]²⁺ -90.89 -49.82

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Hui-ji LI, Hai-jie SUN, Na LIU, Zhi-kun PENG, Yong-yu LI, Dan YAN. Theoretical Study on the Structures and IR Spectra of Hydration of Arsenates and Iron Arsenates[J]. Spectroscopy and Spectral Analysis, 2021, 41(7): 2071

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Paper Information

Category: Research Articles

Received: Jul. 15, 2020

Accepted: --

Published Online: Sep. 8, 2021

The Author Email: LI Hui-ji (huijili@zznu.edu.cn)

DOI:10.3964/j.issn.1000-0593(2021)07-2071-06

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Hydration energies and Hydrated thermodynamic parameters of [HmAsO4]m-3(m=0~2)

Table 1. Hydration energies and Hydrated thermodynamic parameters of [HmAsO4]m-3(m=0~2)

Table 2. Hydration energies and hydrated thermodynamic parameters of [FeHmAsO4]m+(m=0~2)

Table 2. Hydration energies and hydrated thermodynamic parameters of [FeHmAsO4]m+(m=0~2)

Table 1. Hydration energies and Hydrated thermodynamic parameters of [H_mAsO₄]^m^-3(m=0~2)

Table 1. Hydration energies and Hydrated thermodynamic parameters of [H_mAsO₄]^m^-3(m=0~2)

Table 2. Hydration energies and hydrated thermodynamic parameters of [FeH_mAsO₄]^m⁺(m=0~2)

Table 2. Hydration energies and hydrated thermodynamic parameters of [FeH_mAsO₄]^m⁺(m=0~2)