Ab initio study of O2 precursor states on the Pd(111) surface

K. Honkala, K. Laasonen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

72 Citations (Scopus)


Density-functional calculations were performed for the interaction between both the atomic and molecular oxygen and the Pd(111) surface. The results indicate that the most favorable adsorption site for an oxygen atom is a fcc site. Many highly activated adsorption paths and three with precursors were found. Two of the three experimentally observed precursor states were identified according to geometry, adsorption energy, and vibrational frequency.

Original languageEnglish
Pages (from-to)2297-2302
Number of pages6
JournalJournal of Chemical Physics
Issue number5
Publication statusPublished - 1 Aug 2001
MoE publication typeA1 Journal article-refereed


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