Abstract
The possible paths of dimethyl ether (DME) synthesis from methanol over hydrated [Formula: see text]-Al2O3(110) in vacuum and liquid paraffin have been investigated by using density functional theory (DFT). Over hydrated [Formula: see text]-Al2O3(110), the three possible paths of methanol dehydration to DME have been investigated by the DFT method in vacuum and liquid paraffin. DME synthesis from methanol is carried out along the same pathway 2CH3OH(g) [Formula: see text] 2* [Formula: see text] 2CH3OH* [Formula: see text] 2CH3O* [Formula: see text] 2H* [Formula: see text] CH3OCH3* [Formula: see text] H2O* in vacuum and liquid paraffin, and the step of highest energy barrier is the reaction of 2CH3O* [Formula: see text] CH3OCH3* [Formula: see text] O*. The energy barrier of the step in liquid paraffin is higher than that in vacuum by 0.33[Formula: see text]eV. The surface acid strength in liquid paraffin decreases over [Formula: see text]-Al2O3(110) surface comparing with vacuum, showing that stronger surface acid strength benefits to DME synthesis. Our result is in consistent with the experiment results.
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 callMore From: Journal of Theoretical and Computational Chemistry
Disclaimer: 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.
