Abstract
In our previous work, a computational method to characterize framework aluminum in aluminosilicates was proposed (Garcia-Perez, E., et al. Angew. Chem., Int. Ed. 2007, 46, 276). In this work, the method was adopted to identify the most likely positions of aluminum in TON, FER, and MOR zeolites and to understand their different adsorption behaviors in detail. The simulations show that the location of aluminum affects the positions of the ions, and thus influences the adsorption. With the determined structures, the effects of non-framework ions on the adsorption behaviors of alkanes in these zeolites were studied systematically and the relations of the macroscopic adsorption behaviors of alkanes to their microscopic structures were elucidated. The results provided a better understanding of the influences of the position and density of aluminum on adsorption in zeolites from a microscopic level that may guide the future rational synthesis of new structures.
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.
