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          Institute: Fritz-Haber-Institut     Collection: Physical Chemistry     Display Documents

ID: 211193.0, Fritz-Haber-Institut / Physical Chemistry
Site selectivity in chemisorption of C on Pd(211)
Authors:Stolbov, Sergey; Mehmood, Faisal; Rahman, Talat S.; Alatalo, Matti; Makkonen, Ilja; Salo, Petri
Date of Publication (YYYY-MM-DD):2004-10-26
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Issue / Number:15
Start Page:155410–1
End Page:155410–8
Copyright:© 2004 The American Physical Society
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Results of ab initio electronic structure calculations of C on Pd(211), a vicinal of Pd(111), show a hierarchy of adsorption sites with adsorption energy ranging from –8.21 to –5.46 eV (0.33 ML coverage) and scaling almost linearly with the effective coordination at the site. In the most preferred site, C atoms sit almost under the Pd step atoms and influence drastically multilayer relaxations and surface registry of Pd(211). The adsorption energy at this site is –9.10 eV for 0.17 ML coverage. The local densities of electronic states indicate strong hybridization between C p states and neighboring Pd d states leading to the formation of strong covalent C–Pd bonds. The depletion of the electronic density of states of the Pd surface atoms at the Fermi level suggests a poisoning effect of C which is found to be coverage dependent. We compare the changes in the electronic structure of Pd(211) on C adsorption with those on S adsorption.
Free Keywords:structure sensitivity; molecular-dynamics; surfaces; adsorption; energy; steps; pseudopotentials; dissociation; activation; palladium
External Publication Status:published
Document Type:Article
Communicated by:Gerhard Ertl
Affiliations:Fritz-Haber-Institut/Physical Chemistry
External Affiliations:Stolbov S, Mehmood F, Rahman TS, Kansas State Univ, Dept Phys, Manhattan, KS 66506 USA; Atalo M, Lappeenranta Univ Technol, Dept Elect Engn, Lappeenranta, FIN-53851 Finland; Makkonen I, Salo P, Helsinki Univ Technol, Phys Lab, Espoo, FIN-02015 Finland
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