Density Functional Theory Study on the Adsorption of H2S and Other Claus Process Tail Gas Components on Copper- and Silver-Exchanged Y Zeolites

• Published in: Journal of physical chemistry. C Vol. 116; no. 5; pp. 3561 - 3575
• Main Authors: Sung, Chun-Yi, Al Hashimi, Saleh, McCormick, Alon, Tsapatsis, Michael, Cococcioni, Matteo
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 09.02.2012
• Subjects: C: Surfaces, Interfaces, Catalysis; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron states; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic transport phenomena in thin films and low-dimensional structures; Exact sciences and technology; Methods of electronic structure calculations; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Molecular orbital; Adsorption energy; Adsorbates; Theoretical study; Electron transfer; Distortion; Hydrogen sulfides; Cluster model; Zeolites; Adsorbents; Silver; Adsorption; Density functional method; Charge transfer; Electrostatics

The potential use of Cu- and Ag-exchanged Y zeolites as selective adsorbents for hydrogen sulfide (H2S) from Claus process tail gas was investigated with density functional theory (DFT). The adsorption energies of H2S and other Claus tail gas components (CO, H2O, N2, and CO2) were computed for these...