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Adsorption of Methane on the (100) Surface of MgO: Insight into Surface-Adsorbate and Adsorbate-Adsorbate Interactions from First-Principles Calculations

Published online by Cambridge University Press:  01 February 2011

Michael L Drummond ,
Bobby G Sumpter ,
William A Shelton Jr.  and
John Z Larese
Michael L Drummond
Affiliation:
drummondml@ornl.gov, Oak Ridge National Laboratory, Computer Science and Mathematics Division, Bethel Valley Road, P.O. Box 2008, Bldg. 6012, Oak Ridge, TN, 37831-6367, United States, 614-404-6914
Bobby G Sumpter
Affiliation:
bgsumpter@ornl.gov, Oak Ridge National Laboratory, Computer Science and Mathematics Division, Bethel Valley Road, P.O. Box 2008, Bldg. 6012, Oak Ridge, TN, 37831-6367, United States
William A Shelton Jr.
Affiliation:
sheltonwajr@ornl.gov, Oak Ridge National Laboratory, Computer Science and Mathematics Division, Bethel Valley Road, P.O. Box 2008, Bldg. 6012, Oak Ridge, TN, 37831-6367, United States
John Z Larese
Affiliation:
jzl@utk.edu, University of Tennessee, Knoxville, Department of Chemistry, 319 Buehler Hall, 1420 Circle Dr., Knoxville, TN, 37996-1600, United States
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Abstract

First principles calculations using density functional theory (DFT) are reported for two layers of methane adsorbed on the (100) surface of MgO. The lowest energy structure determined has a first layer with C2v methanes adsorbed above magnesium atoms, with hydrogen atoms pointed towards neighboring oxygen atoms, and a rotation of 90° in between each neighboring methane. The second layer methane layer has a similar structure, except the hydrogen atoms are directed towards nearest neighbor magnesium atoms. It is found that the structure of the first layer has a large effect on the relative energies of proposed bilayer structures, as does the calculated separation between the two layers of methane. Competing roles of surface-adsorbate and adsorbate-adsorbate interactions are also discussed.

Keywords

adsorptionlayeredstructural
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 928: Symposium GG – Current and Future Trends of Functional Oxide Films , 2006 , 0928-GG13-02
Copyright
Copyright © Materials Research Society 2006

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