Issue 37, 2021

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

Abstract

The adsorption and dissociation of phosgene (COCl2) molecules on three kinds of rutile TiO2(110) surfaces (stoichiometric: TiO2-Sto; oxygen defective: TiO2-Ov; and substoichiometric: TiO1.875) were investigated based on density functional theory calculations. The nature of interactions between the COCl2 molecule and rutile TiO2(110) surfaces with different degrees of reduction was researched by the analysis of geometries, electron density difference, adsorption energies and density of states (DOS). Computational results show that COCl2 indicates instability and will dissociate directly without the presence of transition states on a substoichiometric TiO1.875(110) surface. The adsorption and dissociation behavior of COCl2 on the rutile surface is not only helpful in providing theoretical support for the clean and efficient degradation of COCl2, but also helpful in elucidating the role of COCl2 as an intermediate product in the carbochlorination of titanium ore.

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

Article information

Article type
Paper
Submitted
05 Jul 2021
Accepted
31 Aug 2021
First published
01 Sep 2021

Phys. Chem. Chem. Phys., 2021,23, 21218-21226

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

P. Deng, L. Li, D. Liu, X. Chen and W. Jiang, Phys. Chem. Chem. Phys., 2021, 23, 21218 DOI: 10.1039/D1CP03062K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements