A DFT+U study of the catalytic degradation of 1,2-dichloroethane over CeO2-Reference-Cited by-同舟云学术

A DFT+U study of the catalytic degradation of 1,2-dichloroethane over CeO2

Published:2018 Issue:8 Volume:20 Page:5856-5864
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yin Li-Li¹²³⁴⁵,Lu Guanzhong¹⁶³⁴⁵^ORCID,Gong Xue-Qing¹²³⁴⁵^ORCID

Affiliation:

1. Key Laboratory for Advanced Materials

2. Centre for Computational Chemistry

3. School of Chemistry & Molecular Engineering

4. East China University of Science and Technology

5. Shanghai 200237

6. Research Institute of Industrial Catalysis

Abstract

The catalytic degradation of 1,2-dichloroethane (DCE) at CeO₂(111) have been investigated by periodic density functional theory calculations corrected by on-site Coulomb interactions, and the surface oxygen vacancies were found to be important by providing the adsorption sites as well as charge transfer to favor the C–Cl bond breaking.

Funder

National Natural Science Foundation of China

Science and Technology Commission of Shanghai Municipality

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP08322J

Reference50 articles.

1. Enhancement of the catalytic oxidation of hydrogen-lean chlorinated VOCs in the presence of hydrogen-supplying compounds

2. Plasma-assisted catalysis total oxidation of trichloroethylene over gold nano-particles embedded in SBA-15 catalysts