Theoretical Investigation of Carbon Monoxide Adsorption on the Nickel Surface in the Macroscopic and Microscopic Scales, Ph.D. Dissertation Sharif University of Technology ; Parsafar, Gholamabbas (Supervisor)
Abstract
In this work, CO interaction with macroscopic Ni(111) surface and microscopic Nin (n = 2-4) clusters were investigated. First, the CO interaction with various adsorption sites were studied by DFT methods on Ni(111) surface. On the basis of these calculations, hcp site has the strongest interaction with CO adsorbate. Then, the vibrational frequencies of C=O and adsorptive bond on the hcp site were calculated and the results show that anharmonicity of adsorptive bond is more important than C=O bond. Therefore, three potential models are considered for adsorptive bond and the effect of potential models on its thermodynamic properties was investigated. The results show that the effect of...
Cataloging briefTheoretical Investigation of Carbon Monoxide Adsorption on the Nickel Surface in the Macroscopic and Microscopic Scales, Ph.D. Dissertation Sharif University of Technology ; Parsafar, Gholamabbas (Supervisor)
Abstract
In this work, CO interaction with macroscopic Ni(111) surface and microscopic Nin (n = 2-4) clusters were investigated. First, the CO interaction with various adsorption sites were studied by DFT methods on Ni(111) surface. On the basis of these calculations, hcp site has the strongest interaction with CO adsorbate. Then, the vibrational frequencies of C=O and adsorptive bond on the hcp site were calculated and the results show that anharmonicity of adsorptive bond is more important than C=O bond. Therefore, three potential models are considered for adsorptive bond and the effect of potential models on its thermodynamic properties was investigated. The results show that the effect of...
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