Silica bilayers are built up of two layers of corner sharing SiO4-tetrahedra and constitute an inert ultra-thin membrane supported on the Ru(0001) surface. We have investigated the adsorption of CO on that system using DFT with inclusion of dispersion corrections. The molecules adsorb at the interface between the SiO2 film and Ru(0001) surface. The estimated barrier for diffusion of CO through the silica bilayer is around 0.5 eV. The CO bond length, the C-O stretching frequency and the silica-ruthenium distance depend strongly on the CO coverage. The band observed at 2051 cm- 1 in previous experiments can be assigned to a CO coverage of around 0.5 ML on Ru(0001), with the silica bilayer floating above the CO molecules.

Schlexer, P., Pacchioni, G., Włodarczyk, R., Sauer, J. (2016). CO adsorption on a silica bilayer supported on Ru(0001). SURFACE SCIENCE, 648, 2-9 [10.1016/j.susc.2015.10.027].

CO adsorption on a silica bilayer supported on Ru(0001)

SCHLEXER, PHILOMENA DENIZ
Primo
;
PACCHIONI, GIANFRANCO
;
2016

Abstract

Silica bilayers are built up of two layers of corner sharing SiO4-tetrahedra and constitute an inert ultra-thin membrane supported on the Ru(0001) surface. We have investigated the adsorption of CO on that system using DFT with inclusion of dispersion corrections. The molecules adsorb at the interface between the SiO2 film and Ru(0001) surface. The estimated barrier for diffusion of CO through the silica bilayer is around 0.5 eV. The CO bond length, the C-O stretching frequency and the silica-ruthenium distance depend strongly on the CO coverage. The band observed at 2051 cm- 1 in previous experiments can be assigned to a CO coverage of around 0.5 ML on Ru(0001), with the silica bilayer floating above the CO molecules.
Articolo in rivista - Articolo scientifico
CO adsorption; IRAS; Molecular sieve; Ru(0001) surface; Silica bilayer;
CO adsorption; IRAS; Molecular sieve; Ru(0001) surface; Silica bilayer; Condensed Matter Physics; Surfaces and Interfaces; Surfaces, Coatings and Films; Materials Chemistry2506 Metals and Alloys
English
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9
8
Schlexer, P., Pacchioni, G., Włodarczyk, R., Sauer, J. (2016). CO adsorption on a silica bilayer supported on Ru(0001). SURFACE SCIENCE, 648, 2-9 [10.1016/j.susc.2015.10.027].
Schlexer, P; Pacchioni, G; Włodarczyk, R; Sauer, J
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/140466
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