Electronic Structure Effects in Transition Metal Surface Chemistry

• Published in: Topics in catalysis Vol. 57; no. 1-4; pp. 25 - 32
• Main Authors: Vojvodic, A., Nørskov, J. K., Abild-Pedersen, F.
• Format: Journal Article
• Language: English
• 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

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...