Computational investigation of CO adsorption and oxidation on Mn/CeO 2(111) surface

Ling Chieh Hsu, Ming-Kang Tsai, Yu Huan Lu, Hsin Tsung Chen

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

The interaction and mechanism for CO oxidation on the Mn/CeO 2(111) surface have been studied by using periodic density functional theory calculations corrected with the on-site Coulomb interaction via a Hubbard term (DFT + U). It is found that the Mn dopant facilitates oxygen vacancy formation, while the Mn adatoms may restrain oxygen vacancy formation. In addition, physisorbed CO, physisorbed CO2,and chemisorbed CO (carbonite, CO2 -) species are observed on the Mn-doped CeO2(111) surface, in contrast, only physisorbed CO is found on the pure CeO2(111) surface. The vibrational frequency calculations as well as the calculated adsorption energies are carried to characterize these species. The Mn dopant promotes CO oxidation without any activation energy leading to O vacancy formation and CO2 desorption. The Bader charge analysis is carried to characterize the oxidation state of Mn ions along the catalytic cycle.

Original languageEnglish
Pages (from-to)433-441
Number of pages9
JournalJournal of Physical Chemistry C
Volume117
Issue number1
DOIs
Publication statusPublished - 2013 Jan 10

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Carbon Monoxide
Oxygen vacancies
Adsorption
Oxidation
oxidation
adsorption
Doping (additives)
Adatoms
Vibrational spectra
oxygen
Coulomb interactions
Discrete Fourier transforms
adatoms
Vacancies
Density functional theory
Desorption
Activation energy
desorption
interactions
activation energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Computational investigation of CO adsorption and oxidation on Mn/CeO 2(111) surface. / Hsu, Ling Chieh; Tsai, Ming-Kang; Lu, Yu Huan; Chen, Hsin Tsung.

In: Journal of Physical Chemistry C, Vol. 117, No. 1, 10.01.2013, p. 433-441.

Research output: Contribution to journalArticle

Hsu, Ling Chieh ; Tsai, Ming-Kang ; Lu, Yu Huan ; Chen, Hsin Tsung. / Computational investigation of CO adsorption and oxidation on Mn/CeO 2(111) surface. In: Journal of Physical Chemistry C. 2013 ; Vol. 117, No. 1. pp. 433-441.
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