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

Kód výsledku v 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>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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).

Název v anglickém jazyce

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

Popis výsledku anglicky

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).

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Surface Science

ISSN

0039-6028

e-ISSN

—

Svazek periodika

603

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

—

Kód UT WoS článku

000269415500044

EID výsledku v databázi Scopus

—