Adsorption and dissociation of COCl2 on the rutile TiO2(110) surfaces: a systematic first-principles study-Reference-Cited by-同舟云学术

Adsorption and dissociation of COCl2 on the rutile TiO2(110) surfaces: a systematic first-principles study

Published:2021 Issue:37 Volume:23 Page:21218-21226
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Deng Pan¹²³,Li Liang¹²³⁴,Liu Dachun¹²³^ORCID,Chen Xiumin¹²³,Jiang Wenlong¹²³

Affiliation:

1. National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming 650093, Yunnan, P. R. China

2. State Key Laboratory of Complex Nonferrous Metal Resources Clear Utilization in Yunnan Province, Kunming 650093, Yunnan, P. R. China

3. Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, P. R. China

4. State Key Laboratory of Vanadium and Titanium Comprehensive Utilization, Pangang Group Research Institute Co. Ltd, Panzhihua, 617000, China

Abstract

The catalytic degradation of highly toxic phosgene (COCl2) on rutile TiO2(110) surface with different degrees of reduction was systematically studied by first principles study.

Funder

National Natural Science Foundation of China

Sichuan Province Science and Technology Support Program

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03062K

Reference23 articles.

1. Phosgene inhalation causes hemolysis and acute lung injury

2. Detection of phosgene by Sc-doped BN nanotubes: A DFT study

3. Phosgene inhalation toxicity: Update on mechanisms and mechanism-based treatment strategies

4. Adsorption properties of the phosgene molecule on pristine graphyne, BN- and Si-doped graphynes: DFT study

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