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Catalytic active sites on sputtered metal surfaces
1983 (Engelska)Ingår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 127, nr 1, s. L93-L97Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

By the use of Hartree-Fock-Slater (HFS) cluster calculations, the symmetry of adatom induced electronic states and their possible role in catalytic processes have been investigated. For iron adsorbed on a close packed iron single crystal surface we find an increased density of occupied "π" as well as "σ" states at the Fermi level. Simple group theoretical arguments give that the "π" states, which represent the highest occupied molecular orbitais (HOMO) will mix with the lowest unoccupied molecular orbital (LUMO) of CO, 2π*, assuming CO bound normal to the surface in a terminal position with respect to the adatom. Such a system with an adsorbed atom on a flat surface is a model for a sputtered surface and these "π" states may thus explain the experimentally observed high rate of dissociation for CO on sputtered iron surfaces. A comparative study shows that no such increased density of states (DOS) is found when the Fe adatom is replaced by potassium. Finally for Cu adsorbed on Cu(111) only 4s derived "σ" states are introduced close to the Fermi level.

Ort, förlag, år, upplaga, sidor
1983. Vol. 127, nr 1, s. L93-L97
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URN: urn:nbn:se:ltu:diva-3702DOI: 10.1016/0039-6028(83)90392-8Lokalt ID: 18819fe0-386a-11dd-8721-000ea68e967bOAI: oai:DiVA.org:ltu-3702DiVA, id: diva2:976562
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Upprättat; 1983; 20080612 (ysko)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

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