A density functional theory study of the adsorption behaviour of CO{sub 2} on Cu{sub 2}O surfaces
- School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT (United Kingdom)
- Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
Copper has many applications, particularly in electro-catalysis, where the oxidation state of the copper electrode plays a significant role in the selectivity towards products. Although copper-based materials have clear potential as catalysts in the reduction of CO{sub 2} and conversion to products, fundamental understanding of CO{sub 2} adsorption and activation on different copper oxide surfaces is still limited. We have used DFT+U methodology to study the surface reconstruction of the three most exposed (111), (110), and (001) surfaces of Cu{sub 2}O with different possible terminations. Considering several adsorbate geometries, we have investigated CO{sub 2} adsorption on five different possible terminations and proposed eight different configurations in which CO{sub 2} binds with the surface. Similar to earlier findings, CO{sub 2} binds weakly with the most stable Cu{sub 2}O(111):O surface showing no molecular activation, whereas a number of other surfaces, which can appear in the Cu{sub 2}O particles morphology, show stronger binding as well as activation of the CO{sub 2} molecule. Different CO{sub 2} coverages were studied and a detailed structural and electronic charge analysis is presented. The activation of the CO{sub 2} molecule is characterized by structural transformations and charge transfer between the surface and the CO{sub 2} molecule, which is further confirmed by considerable red shifts in the vibrational frequencies.
- OSTI ID:
- 22679009
- Journal Information:
- Journal of Chemical Physics, Vol. 145, Issue 4; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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