DOI: 10.1063/1.2921799. Application of the method of increments to the adsorption of CO on the CeO2(110) surface

Application of the method of increments to the adsorption of CO on the CeO2(110) surface

10.1063/1.2921799

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have combined an embedded-cluster model with an extension of the method of increments to treat the adsorption of molecules on a surface. In this way we are able to investigate the physisorption of CO on CeO2(110) at the MP2, MP4(SDTQ), and CCSD(T) levels with only moderate computational costs. We find that, at the CCSD(T) level, 25% of the adsorption energy originates from electron correlation. The interactions of the CO molecule with its five nearest cerium and oxygen neighbors in the surface layer make the largest contributions to the electron correlation. Approximately 97% of the adsorption-induced electron correlation energy part of the adsorption energy is recovered by the method of increments (in our chosen expansion), at the MP2 level.

Bibliography

MÃ¼ller, C., Herschend, B., Hermansson, K., & Paulus, B. (2008). Application of the method of increments to the adsorption of CO on the CeO2(110) surface. The Journal of Chemical Physics, 128(21).

Authors 4

Carsten Müller (first)
Björn Herschend (additional)
Kersti Hermansson (additional)
Beate Paulus (additional)

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Dates

Type	When
Created	17 years, 2 months ago (June 3, 2008, 6:32 p.m.)
Deposited	2 years ago (Aug. 2, 2023, 5:53 p.m.)
Indexed	3 weeks, 5 days ago (July 30, 2025, 6:50 a.m.)
Issued	17 years, 2 months ago (June 3, 2008)
Published	17 years, 2 months ago (June 3, 2008)
Published Online	17 years, 2 months ago (June 3, 2008)
Published Print	17 years, 2 months ago (June 7, 2008)

Funders 0

None

BibTeX

@article{M_ller_2008, title={Application of the method of increments to the adsorption of CO on the CeO2(110) surface}, volume={128}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2921799}, DOI={10.1063/1.2921799}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Müller, Carsten and Herschend, Björn and Hermansson, Kersti and Paulus, Beate}, year={2008}, month=jun }

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