Electronic Structure Effects in Transition Metal Surface Chemistry

Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of states can explain observed fine structure variations in oxygen bonding at metal surfaces. The many and sometimes closely coupled parameters that...

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Bibliographic Details
Published inTopics in catalysis Vol. 57; no. 1-4; pp. 25 - 32
Main Authors Vojvodic, A., Nørskov, J. K., Abild-Pedersen, F.
Format Journal Article
LanguageEnglish
Published New York Springer US 01.02.2014
Subjects
Catalysis
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Industrial Chemistry/Chemical Engineering
Original Paper
Pharmacy
Physical Chemistry
Electronic structure
d-Band model
DFT
Adsorption
Newns–Anderson model
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Summary:Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of states can explain observed fine structure variations in oxygen bonding at metal surfaces. The many and sometimes closely coupled parameters that define the band-structure and its position are shown to force the very late transition metals to change shape abruptly. This induces variations in bond-strengths, which are not captured by the simple but successful d-band model. We demonstrate that these variations can be recaptured by a slight modification of the descriptor.
Bibliography:USDOE
AC02-76SF00515
ISSN:1022-5528
1572-9028
DOI:10.1007/s11244-013-0159-2