A van der Waals density functional study of the adsorption of ethanol on the α-alumina (0001) surface

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Abstract

The interaction of an ethanol molecule with an α-alumina (0001) surface is investigated using density functional theory. The adsorption structure, adsorption energy, partial charges and charge densities of various non-dissociated and one dissociated structure were calculated. The results obtained using a generalised gradient approximation (GGA) functional, and three different van der Waals (vdW) functionals were compared. For every structure, the GGA functional gave the smallest adsorption energy. The vdW functionals for each structure gave adsorption energies of approximately 0.3 to 0.4 eV larger than the GGA functional, but the energetic ordering of the structures remained mostly the same with the exception of only a few almost degenerate non-dissociated structures. The dissociated structure was found to be energetically the most favorable with an adsorption energy ranging from 1.33 to 1.84 eV, depending on the functional. This is around 0.1 eV more strongly bound than the lowest energy non-dissociated structure.
Original languageEnglish
Pages (from-to)16-22
Number of pages7
JournalSurface Science
Volume621
DOIs
Publication statusPublished - Mar 2014

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Aluminum Oxide
Ethanol
ethyl alcohol
Alumina
aluminum oxides
Adsorption
adsorption
functionals
gradients
approximation
energy
Charge density
Density functional theory
density functional theory
Molecules
molecules
interactions

Keywords

  • density functional calculations
  • adsorption
  • α-alumina (0001) surface

Cite this

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abstract = "The interaction of an ethanol molecule with an α-alumina (0001) surface is investigated using density functional theory. The adsorption structure, adsorption energy, partial charges and charge densities of various non-dissociated and one dissociated structure were calculated. The results obtained using a generalised gradient approximation (GGA) functional, and three different van der Waals (vdW) functionals were compared. For every structure, the GGA functional gave the smallest adsorption energy. The vdW functionals for each structure gave adsorption energies of approximately 0.3 to 0.4 eV larger than the GGA functional, but the energetic ordering of the structures remained mostly the same with the exception of only a few almost degenerate non-dissociated structures. The dissociated structure was found to be energetically the most favorable with an adsorption energy ranging from 1.33 to 1.84 eV, depending on the functional. This is around 0.1 eV more strongly bound than the lowest energy non-dissociated structure.",
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A van der Waals density functional study of the adsorption of ethanol on the α-alumina (0001) surface. / Johnston, Karen.

In: Surface Science, Vol. 621, 03.2014, p. 16-22.

Research output: Contribution to journalArticle

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T1 - A van der Waals density functional study of the adsorption of ethanol on the α-alumina (0001) surface

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N2 - The interaction of an ethanol molecule with an α-alumina (0001) surface is investigated using density functional theory. The adsorption structure, adsorption energy, partial charges and charge densities of various non-dissociated and one dissociated structure were calculated. The results obtained using a generalised gradient approximation (GGA) functional, and three different van der Waals (vdW) functionals were compared. For every structure, the GGA functional gave the smallest adsorption energy. The vdW functionals for each structure gave adsorption energies of approximately 0.3 to 0.4 eV larger than the GGA functional, but the energetic ordering of the structures remained mostly the same with the exception of only a few almost degenerate non-dissociated structures. The dissociated structure was found to be energetically the most favorable with an adsorption energy ranging from 1.33 to 1.84 eV, depending on the functional. This is around 0.1 eV more strongly bound than the lowest energy non-dissociated structure.

AB - The interaction of an ethanol molecule with an α-alumina (0001) surface is investigated using density functional theory. The adsorption structure, adsorption energy, partial charges and charge densities of various non-dissociated and one dissociated structure were calculated. The results obtained using a generalised gradient approximation (GGA) functional, and three different van der Waals (vdW) functionals were compared. For every structure, the GGA functional gave the smallest adsorption energy. The vdW functionals for each structure gave adsorption energies of approximately 0.3 to 0.4 eV larger than the GGA functional, but the energetic ordering of the structures remained mostly the same with the exception of only a few almost degenerate non-dissociated structures. The dissociated structure was found to be energetically the most favorable with an adsorption energy ranging from 1.33 to 1.84 eV, depending on the functional. This is around 0.1 eV more strongly bound than the lowest energy non-dissociated structure.

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