A DFT study on multivalent cation-exchanged Y zeolites as potential selective adsorbent for H2S

• Published in: Microporous and mesoporous materials Vol. 172; pp. 7 - 12
• Main Authors: Sung, Chun-Yi, Al Hashimi, Sale, McCormick, Alon, Cococcioni, Matteo, Tsapatsis, Michael
• Format: Journal Article
• Language: English
• Published: San Diego, CA Elsevier Inc 15.05.2013; Elsevier
• Subjects: Cation-exchanged zeolite; Chemistry; Claus process; Colloidal state and disperse state; Density functional theory; Desulfurization; Exact sciences and technology; General and physical chemistry; Ion-exchange; Porous materials; Selective adsorption; Surface physical chemistry; Zeolites: preparations and properties; Claus process; Desulfurization; Density functional theory; Cation-exchanged zeolite; Selective adsorption; Hydrogen sulfides; Gallium ion; Zeolite; Porous material; Molecular sieve; Nickel ion; Density functional method; Adsorbent; Ion exchange; Zinc ion; Modified material

[Display omitted] ► The potential use of Zn-, Ni-, and Ga-Y as selective adsorbents for H2S was studied. ► The adsorption energies of H2S, CO, H2O, N2, and CO2 on Y cluster were computed. ► Multivalent cation-exchanged zeolites are subject to strong adsorption of water. ► GaY has the largest adsorpt...