THEORETICAL STUDY OF ETHYLENE – PD, RH CLUSTER SURFACE INTERACTION

A 13 atoms Rh and Pd surface in a cluster model was constructed, and the interaction with ethylene was simulated. The following bonding interactions of ethylene and the surface atoms were simulated: (i) one σ-bond; (ii) two σ-sigma bonds, (iii) one π-bond; (iv) one σ- bond + one π-bond and (v) two σ...

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Bibliographic Details
Published inInternational journal of chemical modeling Vol. 7; no. 3
Main Authors Acevedo-Malavé, Alejandro, Colina-Moreno, José G, Fontal, Bernardo, Choy, Marisela
Format Journal Article
LanguageEnglish
Published Hauppauge Nova Science Publishers, Inc 01.07.2015
Subjects
Chemical bonds
Chemical elements
Clusters
Computational chemistry
Computer simulation
Ethylene
Metals
Molecular orbitals
Software
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Summary:A 13 atoms Rh and Pd surface in a cluster model was constructed, and the interaction with ethylene was simulated. The following bonding interactions of ethylene and the surface atoms were simulated: (i) one σ-bond; (ii) two σ-sigma bonds, (iii) one π-bond; (iv) one σ- bond + one π-bond and (v) two σ-bonds + one π-bond. The following minimum energy conformations were found for Rh: one ct < one π < one σ + one π < two σ + one π < two σ and for Pd the order: one σ < one π < two σ < two σ + one π < one σ + one π. The adsorption energies for each of the interactions calculated, show the following sequence for for Rh : one σ < one π < one σ + one π < two σ + one π < two σ and for Pd the order: one σ < one π < two σ < two σ + one π < one σ + one π. Other analysis were the maps of electrostatic potential, HOMO, LUMO, HOMO maps and orbital energy diagrams, the Rh cluster having greater electronic interaction with the ethylene molecule than the Pd cluster.
ISSN:1941-3955
2374-0809