Orbital symmetry, reactivity, and transition metal surface chemistry

Morrel H. Cohen, M. V. Ganduglia-Pirovano, J. Kudrnovský

Research output: Contribution to journalArticlepeer-review

56 Scopus citations

Abstract

The local density of states (DOS), argued here to measure local chemical reactivity, becomes a powerful interpretive tool for surface chemistry when decomposed into components of different orbital symmetry. We compute the symmetry- and layer-resolved DOS for Pd(001) and Rh(001) and use the results to generalize the Harris-Andersson theory of chemisorption, to interpret Feibelman's findings on the interaction of H2 with the Rh(001) surface, and to interpret the preference of atomic H for the fourfold hollow sites of fcc (001) transition metal surfaces.

Original languageEnglish (US)
Pages (from-to)3222-3225
Number of pages4
JournalPhysical Review Letters
Volume72
Issue number20
DOIs
StatePublished - Jan 1 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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