Adsorption of Hydrogen Sulfide, Carbondioxide and Methane by Zeolite (Ferrierite; H-FER): Computational Chemistry Method

Abstract:

The adsorption of hydrogen sulfide (H₂S), carbondioxide (CO₂) and methane (CH₄) on H-FER zeolite was investigated under computational chemistry using ONIOM (HF/6-31G (d,p):UFF) and ONIOM (B3LYP/6-31G (d,p):UFF) method. Compared to the H-FER zeolite induces much stronger binding of H₂S, CO₂ and CH₄ suggesting great enhancements in the adsorption selectivity. The order of binding energies of adsorbed molecules is H₂S > CO₂ > CH₄. It was found that the extended zeolitic framework covering the nanocavity was essential for describing the confinement effect of the zeolite. The results of these calculations show that the zeolite can be used to adsorb H₂S bester then CO₂ and CH₄. Carbondioxide and hydrogen sulfide are pollutant in biogas product from anaerobic digestion of biodegradable materials. There for, zeolite can be use to purified gas before using as fuel.

• Periodical: Advanced Materials Research (Volumes 356-360)
• Pages: 707-711
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.356-360.707
• Online since: October 2011
• Authors: Narisara Suthanyawatchai, Usa Onthong
• Keywords: Computational Chemistry, Hydrogen Sulfide, Zeolite

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