DFT study of the chlorine promotion effect on the ethylene adsorption over iron clusters
| Autor: | Ali H. Pakiari, Farideh Pahlavan |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Models
Molecular inorganic chemicals Ethylene Iron chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences Ion Metal chemistry.chemical_compound Adsorption Computational chemistry Materials Chemistry Cluster (physics) Chlorine Physical and Theoretical Chemistry Spectroscopy Ions Ethylenes 021001 nanoscience & nanotechnology Computer Graphics and Computer-Aided Design 0104 chemical sciences Crystallography Models Chemical chemistry visual_art visual_art.visual_art_medium Quantum Theory Density functional theory 0210 nano-technology Natural bond orbital |
| Zdroj: | Journal of Molecular Graphics and Modelling. 66:58-66 |
| ISSN: | 1093-3263 |
| DOI: | 10.1016/j.jmgm.2016.03.009 |
| Popis: | This work explores how electronic perturbations induced by chlorine atoms can enhance the activity of iron toward ethylene. The metal clusters include Fen (n=2-4), in which each adatom (Cl) has an inclination to be adsorbed at the bridge site with electrostatic interaction. Ethylene adsorption over pure and chlorine-doped FenClm (n,m≤4) clusters is analyzed using density functional theory (DFT) calculations, in π and di-σ adsorption modes. One of the interesting features is that the adsorption mode of ethylene changes by going from trimers to tetramers. Ethylene never orients toward di-σ mode for FeFe bond in Fe2 and Fe3 series, while this orientation is preferred in tetramers. Our results demonstrate that the progressive change in the ethylene adsorption could not be sustained with increasing portion of chlorine in metal cluster. In this study, we attempt to provide a sensible justification for this phenomenon by the natural bond orbital (NBO) and quantum theory of atoms-in-molecules (QTAIM) analyses. |
| Databáze: | OpenAIRE |
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