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author:

Wang, Bin (Wang, Bin.) [1] (Scholars:王彬) | Ye, Shu (Ye, Shu.) [2] | Zhang, Si-Yuan (Zhang, Si-Yuan.) [3] | Fang, Hong-Ling (Fang, Hong-Ling.) [4] | Zhang, Yong-Fan (Zhang, Yong-Fan.) [5] (Scholars:章永凡) | Xia, Chan-Juan (Xia, Chan-Juan.) [6] | Chen, Wen-Jie (Chen, Wen-Jie.) [7]

Indexed by:

EI Scopus SCIE

Abstract:

Thorium oxide has many important applications in industry. In this article, theoretical calculations have been carried out to explore the hydrolysis reactions of the ThOn (n=1-3) clusters. The reaction mechanisms of the O-deficient ThO and the O-rich ThO3 are compared with the stoichiometric ThO2. The theoretical results show good agreement with the prior experiments. It is shown that the hydrolysis mainly occurred on the singlet potential surface. The overall reactions consist of two hydrolysis steps which are all favourable in energy. The effects of oxygen content on the hydrolysis are elucidated. Interestingly, among them, the peroxo group O-2(2-) in ThO3 is converted to the HOO- ligand, behaving like the terminal O2- in the hydrolysis which is transformed into the HO- groups. In addition, natural bond orbital (NBO) analyses were employed to further understand the bonding of the pertinent species and to interpret the differences in hydrolysis.

Keyword:

chemical bonding hydrolysis oxygen content reaction mechanism thorium oxide cluster

Community:

  • [ 1 ] [Wang, Bin]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Ye, Shu]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Zhang, Si-Yuan]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Fang, Hong-Ling]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 5 ] [Zhang, Yong-Fan]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 6 ] [Xia, Chan-Juan]Hunan Police Acad, Dept Criminal Sci & Technol, Changsha 410138, Peoples R China
  • [ 7 ] [Chen, Wen-Jie]Quanzhou Normal Univ, Coll Chem Engn & Mat, Dept Mat Chem, Quanzhou 362000, Fujian, Peoples R China

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Source :

CHEMPHYSCHEM

ISSN: 1439-4235

Year: 2022

2 . 9

JCR@2022

2 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:74

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 1

SCOPUS Cited Count: 1

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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