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Periodic density functional study of Rh and Pd interaction with the (100)MgO surface

Mineva, Tzonka and Alexiev, Valentin and Lacaze-Dufaure, Corinne and Sicilia, Emilia and Mijoule, Claude and Russo, Nino Periodic density functional study of Rh and Pd interaction with the (100)MgO surface. (2009) Journal of Molecular Structure THEOCHEM, 9 (1-3). 59-66. ISSN 0166-1280

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Official URL: http://dx.doi.org/10.1016/j.theochem.2009.01.025


The adsorption geometry and electronic properties of palladium and rhodium atoms deposited on the regular (100)MgO surface were analyzed by means of periodic DFT calculations using local, gradient-corrected and hybrid (B3LYP) functionals. Spin-polarized computations revealed doublet spin state of Rh atom to be the most stable electronic state for the adsorbed rhodium atom on (100)MgO. The preferred adsorption site of the metal (Pd and Rh) atoms was found to be the site on top of the surface oxygen atoms. A relatively stable geometry for the adsorption of the Pd and Rh in a bridge position above the two surface oxygens was found as well. The electronic structures suggested partly covalent bonding with contribution from electrostatic attraction between the metal and the oxygen atoms for both optimized structures. Small charge transfer was obtained from the support to the Pd and Rh metal atoms. The calculations showed that rhodium was bound stronger to the substrate probably due to stronger polarization effects.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Journal of Molecular Structure THEOCHEM website :http://www.sciencedirect.com/science/journal/01661280
HAL Id:hal-00385953
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Other partners > Bulgarian Academy of Sciences (BULGARIA)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Ecole Nationale Supérieure de Chimie de Montpellier - ENSCM (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Université de Montpellier 1 (FRANCE)
Other partners > Université de Montpellier 2 (FRANCE)
Other partners > Università della Calabria (ITALY)
Laboratory name:
Deposited On:18 May 2010 14:03

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