Phase Diagram And Adsorption-Desorption Kinetics Of CO On Ru(0001): Present Limitations Of A First Principles Approach

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dc.creatorMcEwen, J. -S.
dc.creatorEichler, A.
dc.date2004-08-17
dc.date.accessioned2026-07-07T02:59:48Z
dc.date.available2026-07-07T02:59:48Z
dc.descriptionA lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra are calculated up to a coverage of 1/3 ML using top sites only. For coverages beyond 1/3 ML hollow sites are included. Good agreement is obtained between experiment and theory for coverages below 1/3 ML using top sites only. When including hollow sites, DFT calculations fail in predicting the correct binding energy differences between top and hollow sites giving disagreement with TPD, low energy electron diffraction (LEED) and heat of adsorption experiments.
dc.description11 pages, 2 figures, submitted to J. Chem. Phys
dc.identifierhttps://arxiv.org/abs/cond-mat/0408383
dc.identifierhttp://arxiv.org/abs/cond-mat/0408383
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/24655
dc.subjectStatistical Mechanics
dc.titlePhase Diagram And Adsorption-Desorption Kinetics Of CO On Ru(0001): Present Limitations Of A First Principles Approach
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