Abstract
A periodic Hartree-Fock study of Ti-containing zeolites was performed. The zeolitic framework was modeled by means of the chabazite structure. Two framework compositions were considered (TiO( Si1Ti )40 and 0.5) and the corresponding periodic structures were optimized in order to estimate the geometric and energetic features of the Ti sites. Cluster models were also considered for comparison. It arises that the main structural distortion of the zeolite lattice upon SiOTi substitution comes from the increment of the T-site volume. From the obtained results, the limitations of the different models are discussed.
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.
