Journal article
Density functional theory periodic slab calculations of adsorption and dissociation of H2O on the Cu2O(110):CuO surface
Canadian Journal of Physics, Vol.91(12), pp.1101-1106
2013
Abstract
Interaction of water with Cu2O has many prominent industrial and environmental applications. This study represents detailed density-functional theory calculations investigating the adsorption of a water molecule on a Cu2O(110):CuO surface; one of the two most stable Cu2O surfaces under practical catalytic conditions of temperatures and pressures. We report herein structural geometries and binding energies for all plausible molecular and dissociative interaction of H2O with the surface. The water molecule is found to interact weakly with the Cu2O(110):CuO surface, forming several vertical and flat orientations where the latter was found to offer the most preferred site with a binding energy at 0.389 eV. Dissociation of a water molecule on this surface is found to incur a modest endothermcity of 0.71 eV.
Details
- Title
- Density functional theory periodic slab calculations of adsorption and dissociation of H2O on the Cu2O(110):CuO surface
- Authors/Creators
- S.A. Saraireh (Author/Creator)M. Altarawneh (Author/Creator)
- Publication Details
- Canadian Journal of Physics, Vol.91(12), pp.1101-1106
- Publisher
- NRC Research Press
- Identifiers
- 991005544988207891
- Copyright
- © 2013 NRC Research Press.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.41 Catalysts
- 2.41.25 Catalytic Oxidation
- Web Of Science research areas
- Physics, Multidisciplinary
- ESI research areas
- Physics