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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| Published in | International journal of chemical modeling Vol. 7; no. 3 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Hauppauge
Nova Science Publishers, Inc
01.07.2015
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| Subjects | |
| Online Access | Get full text |
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | Acevedo-Malavé, Alejandro Colina-Moreno, José G Fontal, Bernardo Choy, Marisela |
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| Copyright | Copyright Nova Science Publishers, Inc. 2015 |
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| Snippet | Simulations with the Spartan 14 building program are presented on platinum surfaces and ethylene molecules with different surface interactions: (I) 1σ-bonded;... |
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| SubjectTerms | Adsorption Chemical bonds Computational chemistry Ethylene Molecules Platinum Software Surface chemistry |
| Title | COMPARATIVE THEORETICAL STUDY OF ETHYLENE INTERACTIONS ON PLATINUM SURFACES |
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