COMPARATIVE THEORETICAL STUDY OF ETHYLENE INTERACTIONS ON PLATINUM SURFACES

Simulations with the Spartan 14 building program are presented on platinum surfaces and ethylene molecules with different surface interactions: (I) 1σ-bonded; (II) 2σ-bonded; (III) 1 π-bonded; (IV) π-bonded + 1σ-bonded and (V) 1 π-bonded + 2 σ-bonded. For the different interactions, negative adsorpt...

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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, Choy, Marisela, Fontal, Bernardo
Format Journal Article
LanguageEnglish
Published Hauppauge Nova Science Publishers, Inc 01.07.2015
Subjects
Adsorption
Chemical bonds
Computational chemistry
Ethylene
Molecules
Platinum
Software
Surface chemistry
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Summary:Simulations with the Spartan 14 building program are presented on platinum surfaces and ethylene molecules with different surface interactions: (I) 1σ-bonded; (II) 2σ-bonded; (III) 1 π-bonded; (IV) π-bonded + 1σ-bonded and (V) 1 π-bonded + 2 σ-bonded. For the different interactions, negative adsorption energies are calculated, that promote hydrocarbon reactions. Ethylene molecules orderly arranged on the surface, have very low energies compared to ethylene surface adsorption without a particular ordered sequence or at the surface edges. Interaction 1 π-bonded + 2 σ-bonded exhibit the lowest adsorption energy.
ISSN:1941-3955
2374-0809