About: Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces

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About: Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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). 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). (en)
Title	Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces (en)
skos:prefLabel	Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces (en)
skos:notation	RIV/61388955:_____/09:00328315!RIV10-AV0-61388955
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	16
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Pick, Štěpán
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	309460
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/09:00328315
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density-functional calculations; chemisorption; palladium; tin (en)
http://linked.open.../riv/klicoveSlovo	chemisorption palladium tin density-functional calculations
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[9F474A2F9C2A]
http://linked.open...i/riv/nazevZdroje	Surface Science
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	603
http://linked.open...iv/tvurceVysledku	Pick, Štěpán
http://linked.open...ain/vavai/riv/wos	000269415500044
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0039-6028
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces Density-functional study of the CO chemisorption on bimetallic Pd-Sn(110) surfaces

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