A computational study of the HO2+ SO3→ HOSO2+3O2reaction catalyzed by a water monomer, a water dimer and small clusters of sulfuric acid: kinetics and atmospheric implications-Reference-Cited by-同舟云学术

A computational study of the HO₂+ SO₃→ HOSO₂+³O₂reaction catalyzed by a water monomer, a water dimer and small clusters of sulfuric acid: kinetics and atmospheric implications

Published:2022 Issue:30 Volume:24 Page:18205-18216
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Yongqi¹,Cheng Yang¹,Zhang Tianlei¹^ORCID,Wang Rui¹^ORCID,Ji Jianwei¹,Xia Yu²,Lily Makroni³,Wang Zhuqing⁴,Muthiah Balaganesh⁵^ORCID

Affiliation:

1. Institute of Theoretical and Computational Chemistry, Shaanxi Key Laboratory of Catalysis, School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, Shaanxi 723001, P. R. China

2. School of Mechatronics Engineering, Guizhou Minzu University, Guiyang, Guizhou 550025, P. R. China

3. Environmental Research Institute, Shandong University, Qingdao, Shandong 266237, P. R. China

4. Shandong Key Laboratory of Biophysics, Institute of Biophysics, Dezhou University, Dezhou, Shandong 253023, P. R. China

5. Department of Chemistry, National Taiwan University, Taipei 106, Taiwan

Abstract

The reaction mechanisms and kinetics for the HO2+ SO3→ HOSO2+3O2reaction catalyzed by a water monomer, a water dimer and small clusters of sulfuric acid have been studied theoretically by quantum chemical methods and the Master Equation/Rice–Ramsperger–Kassel–Marcus rate calculations.

Funder

National Natural Science Foundation of China

Scientific Research Plan Projects of Shaanxi Education Department

Shaanxi University of Science and Technology

Natural Science Foundation of Shaanxi Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP03318B

Reference86 articles.