ADSORPTION AND DISSOCIATION OFO/O2ON FLAT AND STEPPED PALLADIUM SURFACES

Shougang Chen (), Daoping Wang and Shuaiqin Yu
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Shougang Chen: Institute of Materials Science and Engineering, Ocean University of China, Qingdao, Shandong Province 266003, P. R. China
Daoping Wang: Institute of Materials Science and Engineering, Ocean University of China, Qingdao, Shandong Province 266003, P. R. China
Shuaiqin Yu: Institute of Materials Science and Engineering, Ocean University of China, Qingdao, Shandong Province 266003, P. R. China

Surface Review and Letters (SRL), 2006, vol. 13, issue 05, 669-680

Abstract: The 5-parameter Morse potential (5-MP) of anO–Pdsystem and the improved extended LEPS potential of anO2–Pdsystem were constructed. The adsorption and dissociation of oxygen atoms and oxygen molecules on flat and stepped palladium single crystal surfaces were studied detailedly, and the data of adsorption sites, adsorption geometry, binding energy, eigenvibration, dissociative mechanism, etc. were obtained. Theoretical results show that the high-symmetry sites are the preferred adsorption sites for tilted adsorption of oxygen molecules, and the tilted angle depends on the number of atoms per unit surface area. Meanwhile, a variety of dissociation pathways are analyzed in detail related to theO2–Pd(111)system. These results show that the adsorptive dissociation of oxygen molecules on thePd(111)hollow site is precursor-mediated, on thePd(111) bridge site is direct dissociation and on thePd(111)top site is not only depended on the translational energy, but also depended on the vibrational energy. Moreover, the role of the step defect for oxygen atoms and oxygen molecules is also discussed related to flat surface. Theoretical results are in good agreement with the experimental results, and explain well the divergence [N. Salanov and V. N. Bibin,Surf. Sci.441(1999) 399; P. D. Nolan, B. R. Lutz, P. L. Tanaka and C. B. Mullins,Surf. Sci.419(1998) L107] related to theO2dissociation mechanism.

Keywords: Oxygen; palladium; pair-potential; 5-MP; LEPS (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0218625X06008645

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