Theoretical study of the adsorption of CO2 on tungsten carbide nanotubes |
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Authors: | MD Ganji |
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Institution: | Department of Chemistry, Islamic Azad University, Ghaemshahr Branch, Mazandaran, Iran |
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Abstract: | The adsorption of CO2 on the single-walled tungsten carbide nanotubes has been investigated employing density functional theory method. The center of a hexagon of tungsten and carbon atoms in sites on tungsten carbide nanotube surfaces is the most stable adsorption site for CO2 molecule, with a binding energy of −1.68 eV (−38.72 kcal/mol) and a W O binding distance of 1.95 Å. Furthermore, the adsorption of CO2 on the single-walled carbon nanotubes has been investigated. Our first-principles calculations predict that the CO2 adsorptive capacity of tungsten carbide nanotubes is about quadruple that of carbon nanotubes. This might have potential for greenhouse gas detection and bioremediation. |
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Keywords: | 81 07 De 68 43 Fg 82 20 Wt |
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