Adsorption of Hydrogen Sulfide, Carbondioxide and Methane by Zeolite (Ferrierite; H-FER): Computational Chemistry Method
| Periodical | Advanced Materials Research (Volumes 356 - 360) |
|---|---|
| Main Theme | Progress in Environmental Science and Engineering |
| Edited by | Hexing Li, Qunjie Xu and Daquan Zhang |
| Pages | 707-711 |
| DOI | 10.4028/www.scientific.net/AMR.356-360.707 |
| Citation | Narisara Suthanyawatchai et al., 2011, Advanced Materials Research, 356-360, 707 |
| Online since | October, 2011 |
| Authors | Narisara Suthanyawatchai, Usa Onthong |
| Keywords | Computational Chemistry, Hydrogen Sulfide, Zeolite |
| Price | US$ 28,- |
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.
