Journal article
Orbital-Specific Analysis of CO Chemisorption on Transition-Metal Surfaces
Journal of physical chemistry. C, Vol.112(6), pp.1963-1966
02/01/2008
DOI: 10.1021/jp075355k
Abstract
We demonstrate that variations in the molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure. We apply this analysis to a density functional theory data set, spanning three metals, two surface terminations, and five strain states. A crucial aspect of our analysis is decomposition of the d band into contributions from the five d atomic orbitals. This provides a representation of the energy levels of the substrate that are directly relevant to the chemisorption bond, leading to strong correlation with chemisorption trends. © 2008 American Chemical Society.
Details
- Title: Subtitle
- Orbital-Specific Analysis of CO Chemisorption on Transition-Metal Surfaces
- Creators
- Sara E Mason - The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323Ilya Grinberg - The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323Andrew M Rappe - The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323
- Resource Type
- Journal article
- Publication Details
- Journal of physical chemistry. C, Vol.112(6), pp.1963-1966
- DOI
- 10.1021/jp075355k
- NLM abbreviation
- J Phys Chem C Nanomater Interfaces
- ISSN
- 1932-7447
- eISSN
- 1932-7455
- Publisher
- American Chemical Society
- Language
- English
- Date published
- 02/01/2008
- Academic Unit
- Chemistry
- Record Identifier
- 9984216670302771
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