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.

Removal of Hydrogen Sulfide from Gas Streams Using Porous Materials: A Review

“…Besides the H 2 S impurity, biogas also contain other impurities such as CO 2 , CH 4 , and H 2 O, and these molecules may have a tendency to compete with H 2 S adsorption. Suthanyawatchai and Onthong investigated the adsorption of H 2 S, CO 2 , and CH 4 on H-FER zeolites (5T tetrahedral quantum cluster, 12T, and 34T extended framework) under computational chemistry using the embedded ONIOM method and showed that zeolite can be considered as a good adsorbent for purifying biogas before being used as fuel . The result of calculations indicated that the zeolite could adsorb H 2 S better than CO 2 and CH 4 .…”