Adsorption of Methanol on Aluminum Oxide: A Density Functional Study
Paper in proceedings, 2003

Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding of methanol at the alpha-Al2O3(0001) surface using first-principles density functional theory. We calculate the molecular adsorption energy of methanol to be E^g_ads=1.03 eV/molecule. Taking the methanol-methanol interaction into account, we obtain the adsorption energy E_ads=1.01 eV/molecule. Our calculations indicate that methanol adsorbs chemically by donating electron charge from the methanol oxygen to the surface aluminum. We find that the surface atomic structure changes upon adsorption, most notably the spacing between the outermost Al and O layers changes from 0.11 Angstrom to 0.33 Angstrom.

Author

Øyvind Borck

Elsebeth Schröder

Chalmers, Applied Physics, Materials and Surface Theory

ATB-Metallurgie

0365-7302 (ISSN)

Vol. 43 342-

Subject Categories

Physical Chemistry

Other Engineering and Technologies not elsewhere specified

Other Physics Topics

Other Materials Engineering

Metallurgy and Metallic Materials

Condensed Matter Physics

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Created

10/7/2017