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

K. Honkala; K. Laasonen

doi:10.1063/1.1384009

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

K. Honkala, K. Laasonen^*

^*Corresponding author for this work

Not published at Aalto University

University of Oulu

Research output: Contribution to journal › Article › Scientific › peer-review

75 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	2297-2302
Number of pages	6
Journal	Journal of Chemical Physics
Volume	115
Issue number	5
DOIs	https://doi.org/10.1063/1.1384009
Publication status	Published - 1 Aug 2001
MoE publication type	A1 Journal article-refereed

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10.1063/1.1384009

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title = "Ab initio study of O2 precursor states on the Pd(111) surface",

abstract = "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.",

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N2 - 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.

AB - 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.

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JF - Journal of Chemical Physics

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

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