Orbital-specific analysis of CO chemisorption on transition-metal surfaces

Sara E. Mason, Ilya Grinberg, Andrew M. Rappe

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


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.

Original languageEnglish
Pages (from-to)1963-1966
Number of pages4
JournalJournal of Physical Chemistry C
Issue number6
StatePublished - 14 Feb 2008
Externally publishedYes


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