Abstract
In terms of density functional theory, we perform quantum-chemical calculations of variations in the energetic and structural characteristics of methanol, benzene, and propane molecules as they are adsorbed in a pore of the NaX-type zeolite and on a fragment of its cavity. The position of benzene, alcohol, or propane molecules near the Na cation is the most energetically favorable; in addition, the alcohol molecule forms a hydrogen bond with the oxygen bridge of the zeolite. If two alcohol molecules are adsorbed, they also are localized near the Na cation and form an intermolecular hydrogen bond. A comparative simulation of the catalysis of the propane dehydration reaction in a cavity of NaX-type zeolite and on its fragment is performed; the effect of the steric factors on the simulation results is analyzed.
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.
