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The adsorption properties of Cu and Ni on the ceria(111) surface
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
2011 (English)In: Advanced Materials Research, ISSN 1022-6680, Vol. 213, 166-171 p.Article in journal (Refereed) Published
Abstract [en]

First-principles electronic structures calculations of the adsorption properties of Cu and Ni on the ceria(111) surface are presented. The adatoms (Cu, Ni) are adsorbed strongly at the hollow site on the CeO 2(111) support. Metal induced gap states (MIGS) appear in the O2p-Ce4f gaps and the Cu and Ni adatoms are oxidized to Cu + and Ni + mainly by their next nearest neighbor Ce ion, which experiences a conversion of Ce 4+rarrCe 3+. The bonding mechanisms for the Cu-ceria(111) and Ni-ceria(111) systems are proposed.

Place, publisher, year, edition, pages
2011. Vol. 213, 166-171 p.
Keyword [en]
Theoretical or Mathematical/ ab initio calculations, adsorbed layers, adsorption, cerium compounds, copper, energy gap, nickel/ adsorption properties, first-principles electronic structures calculations, adatoms, metal induced gap states, bonding mechanisms, Cu, Ni, CeO 2, Cu-CeO 2, Ni-CeO 2/ A6845D Adsorption and desorption kinetics, evaporation and condensation A7115A Ab initio calculations (condensed matter electronic structure) A7125P Electronic structure of crystalline metals and alloys A8265M Sorption and accommodation coefficients (surface chemistry)/ Cu/ads Cu/el, Ni/ads Ni/el, CeO2/sur O2/sur Ce/sur O/sur CeO2/bin O2/bin Ce/bin O/bin, Cu-CeO2/int CeO2/int O2/int Ce/int Cu/int O/int CeO2/bin O2/bin Ce/bin O/bin Cu/el, Ni-CeO2/int CeO2/int O2/int Ce/int Ni/int O/int CeO2/bin O2/bin Ce/bin O/bin Ni/el
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-229015DOI: 10.4028/www.scientific.net/AMR.213.166ISI: 12464377OAI: oai:DiVA.org:uu-229015DiVA: diva2:735368
Available from: 2014-07-25 Created: 2014-07-25 Last updated: 2014-07-25

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