Abstract
In this study, we carried out two-layer ONIOM calculations to determine the Gibbs free energy and the enthalpy changes for the gallium-exchanged silicoaluminophospate (Ga/SAPO-11) catalysts’ interaction with NH 3, SO 2, CH 3NH 2, CH 3SH, H 2, and H 2O molecules, and the formation of possible intermediate species, such as oxy-hydroxy GaO m (OH) n . The results reveal that the [HGaOH] + and [Ga] + formation, as well as the SO 2 adsorption at 773 K are thermodynamically favorable processes. This work shows for first time the potential ability of the Ga/SAPO-11 catalyst to adsorb SO 2 and to oxidize H 2S; that is, to be used in DeSOx reactions. NH 3 and CH 3NH 2 adsorption were also found to be exothermic processes, but thermodynamically favourable (Δ G < 0) at temperatures below 773 K, whereas CH 3SH is not adsorbed at all. This implies that the Ga/SAPO-11 catalyst behaves like a hard acid according to Pearson's rule.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
