Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

Lai-Cai Li; Ping Deng; Yuan-Qiang Zhu; Dong Zha; A.N.-Min Tian; Ming-Hou Xu; Ning-Bew Wong

doi:10.1002/qua.20570

Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

Lai-Cai Li
, Ping Deng
, Yuan-Qiang Zhu
, Dong Zha
, A.N.-Min Tian
, Ming-Hou Xu
, Ning-Bew Wong

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

5 Citations (Scopus)

Abstract

In this work ab initio molecular orbital methods were employed to study the coal combustion reaction mechanisms of tin oxidized by different oxidants, including HOCl, HC1, ClO, ClO₂, NO₃ CO₂and O₂. Eleven reaction pathways were identified. The results show that Sn can react with HCl, ClOO, CO₂, O₂, and NO₃ to form SnO and SnCl. SnO can be oxidized into SnCl by HOC1 and HCl. SnCl can be further oxidized into a soluble compound, SnCl₂. © 2005 Wiley Periodicals, Inc.

Original language	English
Pages (from-to)	367-372
Journal	International Journal of Quantum Chemistry
Volume	104
Issue number	3
DOIs	https://doi.org/10.1002/qua.20570
Publication status	Published - 15 Aug 2005

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

Ab initio molecular orbital method
Oxidation
Reaction mechanism
Sn
SnO
Transition state

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title = "Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species",

abstract = "In this work ab initio molecular orbital methods were employed to study the coal combustion reaction mechanisms of tin oxidized by different oxidants, including HOCl, HC1, ClO, ClO2, NO3 CO2and O2. Eleven reaction pathways were identified. The results show that Sn can react with HCl, ClOO, CO2, O2, and NO3 to form SnO and SnCl. SnO can be oxidized into SnCl by HOC1 and HCl. SnCl can be further oxidized into a soluble compound, SnCl2. {\textcopyright} 2005 Wiley Periodicals, Inc.",

keywords = "Ab initio molecular orbital method, Oxidation, Reaction mechanism, Sn, SnO, Transition state",

author = "Lai-Cai Li and Ping Deng and Yuan-Qiang Zhu and Dong Zha and A.N.-Min Tian and Ming-Hou Xu and Ning-Bew Wong",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

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TY - JOUR

T1 - Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

AU - Li, Lai-Cai

AU - Deng, Ping

AU - Zhu, Yuan-Qiang

AU - Zha, Dong

AU - Tian, A.N.-Min

AU - Xu, Ming-Hou

AU - Wong, Ning-Bew

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2005/8/15

Y1 - 2005/8/15

N2 - In this work ab initio molecular orbital methods were employed to study the coal combustion reaction mechanisms of tin oxidized by different oxidants, including HOCl, HC1, ClO, ClO2, NO3 CO2and O2. Eleven reaction pathways were identified. The results show that Sn can react with HCl, ClOO, CO2, O2, and NO3 to form SnO and SnCl. SnO can be oxidized into SnCl by HOC1 and HCl. SnCl can be further oxidized into a soluble compound, SnCl2. © 2005 Wiley Periodicals, Inc.

AB - In this work ab initio molecular orbital methods were employed to study the coal combustion reaction mechanisms of tin oxidized by different oxidants, including HOCl, HC1, ClO, ClO2, NO3 CO2and O2. Eleven reaction pathways were identified. The results show that Sn can react with HCl, ClOO, CO2, O2, and NO3 to form SnO and SnCl. SnO can be oxidized into SnCl by HOC1 and HCl. SnCl can be further oxidized into a soluble compound, SnCl2. © 2005 Wiley Periodicals, Inc.

KW - Ab initio molecular orbital method

KW - Oxidation

KW - Reaction mechanism

KW - Sn

KW - SnO

KW - Transition state

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U2 - 10.1002/qua.20570

DO - 10.1002/qua.20570

M3 - RGC 21 - Publication in refereed journal

SN - 0020-7608

VL - 104

SP - 367

EP - 372

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 3

ER -

Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

Abstract

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Research Keywords

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