Abstract
In this contribution, we investigate the initiation mechanism of the methanol-to-olefins process for the different zeotype materials, H-SSZ-13, H-ZSM-5, H-BEA and H-SAPO-34 using density functional theory. While the energetics differ between these materials, variations are systematic so that the relative ordering of the barriers remains the same. We hence predict that the initiation mechanism follows an identical path in all materials with similar rate-limiting steps. We show that the observed trends that have been found for the reaction barriers can be explained by differences in acidity and van-der-Waals interactions of the materials.
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.
