Nitric acid catalyzed hydrolysis of SO3 in the formation of sulfuric acid: A theoretical study

Bo Long; Chun Ran Chang; Zheng Wen Long; Yi Bo Wang; Xing Feng Tan; Wei Jun Zhang

doi:10.1016/j.cplett.2013.07.012

Nitric acid catalyzed hydrolysis of SO₃ in the formation of sulfuric acid: A theoretical study

Bo Long
, Chun Ran Chang
, Zheng Wen Long
, Yi Bo Wang
, Xing Feng Tan
, Wei Jun Zhang

School of Chemical Engineering and Technology

Guizhou Minzu University
Guizhou University
CAS - Anhui Institute of Optics and Fine Mechanics

Research output: Contribution to journal › Article › peer-review

49 Scopus citations

Abstract

The gas-phase hydrolysis of SO₃ in the presence of one water molecule, two water molecules, and nitric acid is investigated utilizing high level quantum chemical methods and transition state theory. The calculated results demonstrate that nitric acid exerts a strong catalytic role in the hydrolysis of SO₃ because the activated barrier of hydrolysis of SO₃ with the assistance of nitric acid is reduced to about 3.7 kcal/mol, which is about 20 kcal/mol lower than that of the SO₃ reaction with water relative to the respective pre-reactive complex.

Original language	English
Pages (from-to)	26-29
Number of pages	4
Journal	Chemical Physics Letters
Volume	581
DOIs	https://doi.org/10.1016/j.cplett.2013.07.012
State	Published - 21 Aug 2013

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10.1016/j.cplett.2013.07.012

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title = "Nitric acid catalyzed hydrolysis of SO3 in the formation of sulfuric acid: A theoretical study",

abstract = "The gas-phase hydrolysis of SO3 in the presence of one water molecule, two water molecules, and nitric acid is investigated utilizing high level quantum chemical methods and transition state theory. The calculated results demonstrate that nitric acid exerts a strong catalytic role in the hydrolysis of SO3 because the activated barrier of hydrolysis of SO3 with the assistance of nitric acid is reduced to about 3.7 kcal/mol, which is about 20 kcal/mol lower than that of the SO3 reaction with water relative to the respective pre-reactive complex.",

author = "Bo Long and Chang, \{Chun Ran\} and Long, \{Zheng Wen\} and Wang, \{Yi Bo\} and Tan, \{Xing Feng\} and Zhang, \{Wei Jun\}",

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doi = "10.1016/j.cplett.2013.07.012",

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T1 - Nitric acid catalyzed hydrolysis of SO3 in the formation of sulfuric acid

T2 - A theoretical study

AU - Long, Bo

AU - Chang, Chun Ran

AU - Long, Zheng Wen

AU - Wang, Yi Bo

AU - Tan, Xing Feng

AU - Zhang, Wei Jun

PY - 2013/8/21

Y1 - 2013/8/21

N2 - The gas-phase hydrolysis of SO3 in the presence of one water molecule, two water molecules, and nitric acid is investigated utilizing high level quantum chemical methods and transition state theory. The calculated results demonstrate that nitric acid exerts a strong catalytic role in the hydrolysis of SO3 because the activated barrier of hydrolysis of SO3 with the assistance of nitric acid is reduced to about 3.7 kcal/mol, which is about 20 kcal/mol lower than that of the SO3 reaction with water relative to the respective pre-reactive complex.

AB - The gas-phase hydrolysis of SO3 in the presence of one water molecule, two water molecules, and nitric acid is investigated utilizing high level quantum chemical methods and transition state theory. The calculated results demonstrate that nitric acid exerts a strong catalytic role in the hydrolysis of SO3 because the activated barrier of hydrolysis of SO3 with the assistance of nitric acid is reduced to about 3.7 kcal/mol, which is about 20 kcal/mol lower than that of the SO3 reaction with water relative to the respective pre-reactive complex.

UR - https://www.scopus.com/pages/publications/84881475832

U2 - 10.1016/j.cplett.2013.07.012

DO - 10.1016/j.cplett.2013.07.012

M3 - 文章

AN - SCOPUS:84881475832

SN - 0009-2614

VL - 581

SP - 26

EP - 29

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Nitric acid catalyzed hydrolysis of SO₃ in the formation of sulfuric acid: A theoretical study

Abstract

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