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Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces
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SYSNO ASEP 0328315 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces Title Studie CO chemisorpce na bimetalických Pd-Sn(110) površích metodou funkcionálu hustoty Author(s) Pick, Štěpán (UFCH-W) Source Title Surface Science. - : Elsevier - ISSN 0039-6028
Roč. 603, č. 16 (2009), s. 2652-2657Number of pages 6 s. Language eng - English Country NL - Netherlands Keywords density-functional calculations ; chemisorption ; palladium ; tin Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000269415500044 DOI 10.1016/j.susc.2009.06.019 Annotation We study the ordered PdSn c(2x2), (2x1), and PdSn2 (3x1) overlayers deposited on Pd(110) by using first-principles density-functional calculations. It appears that the two PdSn structures are almost degenerate in the energy. Low-coverage CO chemisorption on these surfaces and on analogous surface structures on Pd3Sn is considered. It is shown that inclusion of an empirical correction to the CO adsorption energy changes the stable adsorption position site from the long-bridge to the top position in most cases. The adsorption energy decreases with the number of Sn atoms in the vicinity of the adsorption site, and this property correlates well with the position of the centre of gravity of the local d-electron band, The centre-of-gravity value is used to assess the core-level shifts for Pd atoms in various geometries. Most of the calculated data compare well with the recent measurements on Pd-Sn overlayers at Pd(110). Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2010
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