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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F09%3A00328315" target="_blank" >RIV/61388955:_____/09:00328315 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language 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 chemisorptionon 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 mostcases. 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).

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Surface Science

ISSN

0039-6028

e-ISSN

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Volume of the periodical

603

Issue of the periodical within the volume

16

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

6

Pages from-to

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UT code for WoS article

000269415500044

EID of the result in the Scopus database

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