A DFT study on carbon monoxide adsorption onto hydroxylated α-Al2O3(0001) surfaces

Rohmann, C., Metson, J. B. and Idriss, H. (2014) A DFT study on carbon monoxide adsorption onto hydroxylated α-Al2O3(0001) surfaces. Physical Chemistry Chemical Physics, 16 27: 14287-14297. doi:10.1039/C4CP01373E

Author Rohmann, C.
Metson, J. B.
Idriss, H.
Title A DFT study on carbon monoxide adsorption onto hydroxylated α-Al2O3(0001) surfaces
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2014-05-19
Sub-type Article (original research)
DOI 10.1039/C4CP01373E
Open Access Status
Volume 16
Issue 27
Start page 14287
End page 14297
Total pages 11
Place of publication Cambridge, United Kingdom
Publisher R S C Publications
Collection year 2015
Language eng
Abstract The adsorption of CO onto the hydroxylated α-Al2O 3(0001) surface was studied using density functional theory (DFT). Dissociated adsorption of water was found to be stable, with an adsorption energy (Ea) of 1.62 eV at θwater = 0.75. The most stable hydroxylation form on the clean surface was found to be in the 1-2 dissociation configuration, where the OH group binds to a surface Al ion and the H ion binds to one of the three equivalent surface O ions. The adsorption energy of CO was found to be dependent on the degree of pre-hydroxylation of the surface as well as on the CO coverage. The highest adsorption energy of CO was found when θCO = 0.25 on a pre-hydroxylated surface with θwater = 0.25; Ea = 0.57 eV. The adsorption energy of CO decreased upon increasing the degree of pre-hydroxylation. The vibrational frequency of νCO was also computed and in all cases it was blue shifted with respect to gas-phase CO. The shift, Δν, decreased with increasing CO coverage but increased with increasing surface hydroxylation. A comparison with available experimental work is discussed.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Non HERDC
School of Chemistry and Molecular Biosciences
Australian Institute for Bioengineering and Nanotechnology Publications
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 4 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 3 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Sat, 31 Jan 2015, 08:22:08 EST by Christoph Rohmann on behalf of Aboriginal and Torres Strait Islander Studies Unit