Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method

, Liao Chunfa; Zhenxin, Xu; , Zou Jianbai; Pingguo, Jiang

Liao Chunfa , Xu Zhenxin, Zou Jianbai , Jiang Pingguo

Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method

Abstract:

Based on the density functional theory, this paper presents the calculated cellular electronic properties of BiCl3, BiOCl and Bi3O4Cl, including unit cell energy, band structure, total density of states, partial density of states, Mulliken population, overlapping population, etc. Combined with the thermodynamic analysis of Bi3+ hydrolysis process in chlorine salt system, the conversion mechanism of oxychloride bond in BiCl3 to form BiOCl and Bi3O4Cl by hydrolysis, ethanololysis and ethylene glycol alcohololysis was obtained by infrared spectroscopy. The results indicate that the energy of Bi3O4Cl cell system was lower than that of BiOCl cell, indicating that the structure of Bi3O4Cl was more stable. From the analysis of bond fluctuation, the electron nonlocality in BiOCl belt was relatively large, and the orbital expansibility was strong; thus the structure of BiOCl was relatively active. The state density map of Bi3O4Cl had the widest energy gap, i.e., the covalent bond between Bi3O4Cl was stronger than BiOCl. Therefore, the hydrolysis of BiCl3 would preferentially generate Bi3O4Cl with a more stable structure. The number of charge arrangement, overlapping population and infrared spectrogram indicate that there were two basic ways in the hydrolysis and alcoholysis of BiCl3. Firstly, two chlorine atoms in BiCl3 were replaced by hydroxyl groups ionized by water and alcohol to form [Bi(OH)2Cl] monomer, and BiOCl and Bi3O4Cl were formed by intra-molecular dehydration or inter-molecular dehydration. The other way was that the Bi atom directly reacted with the OH ionized by water and alcohol to form the [Bi-OH] monomer, and the Cl atom replaced the H atom on the hydroxyl group in the [Bi-OH] monomer to further form BiOCl and Bi3O4Cl.

Keywords:
Density functional method; Bi3+ hydrolysis mechanism; unit cell structure; infrared spectrum

Issue: 2020, Volume 71, Issue 6

Pages: 178-193

Publication date: 2020/7/1

https://doi.org/10.37358/RC.20.6.8182

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
, L.C., ZHENXIN, X., , Z.J., PINGGUO, J., Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method, Rev. Chim., 71(6), 2020, 178-193.

Vancouver
LC, Zhenxin X, ZJ, Pingguo J. Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method. Rev. Chim.[internet]. 2020 Jun;71(6):178-193. Available from: https://doi.org/10.37358/RC.20.6.8182

APA 6th edition
, L.C., Zhenxin, X., , Z.J. & Pingguo, J. (2020). Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method. Revista de Chimie, 71(6), 178-193. https://doi.org/10.37358/RC.20.6.8182

Harvard
, L.C., Zhenxin, X., , Z.J., Pingguo, J. (2020). 'Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method', Revista de Chimie, 71(6), pp. 178-193. https://doi.org/10.37358/RC.20.6.8182

IEEE
L.C. , X. Zhenxin, Z.J. , J. Pingguo, "Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method". Revista de Chimie, vol. 71, no. 6, pp. 178-193, 2020. [online]. https://doi.org/10.37358/RC.20.6.8182

Text
Liao Chunfa , Xu Zhenxin, Zou Jianbai , Jiang Pingguo,
Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method,
Revista de Chimie,
Volume 71, Issue 6,
2020,
Pages 178-193,
ISSN 2668-8212,
https://doi.org/10.37358/RC.20.6.8182.
(https://revistadechimie.ro/Articles.asp?ID=8182)
Keywords: Density functional method; Bi3+ hydrolysis mechanism; unit cell structure; infrared spectrum

RIS
TY - JOUR
T1 - Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method
A1 - , Liao Chunfa
A2 - Zhenxin, Xu
A3 - , Zou Jianbai
A4 - Pingguo, Jiang
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2020
VL - 71
IS - 6
SP - 178
EP - 193
UR - https://doi.org/10.37358/RC.20.6.8182
KW - Density functional method
KW - Bi3+ hydrolysis mechanism
KW - unit cell structure
KW - infrared spectrum
ER -

BibTex
@article{RevCh2020P178,
author = {Liao Chunfa and Zhenxin Xu and Zou Jianbai and Pingguo Jiang},
title = {Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method},
journal = {Revista de Chimie},
volume = {71},
number = {6},
pages = {178-193},
year = {2020},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.20.6.8182},
url = {https://revistadechimie.ro/Articles.asp?ID=8182}
}

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