Title: Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5

Authors (4): S. A. F. .Nastase, A. J. O'Malley, C. R. A. .Catlow, A. J. Logsdail

Themes: Design (2018)

DOI: 10.1039/c8cp06736h

Citations: 22

Pub type: article-journal

Publisher: Royal Society of Chemistry (RSC)

Issue: 5

License: http://rsc.li/journals-terms-of-use

Publication date(s): 2019 (online)

Pages: 2639-2650

Volume: 21 Issue: 5

Journal: Physical Chemistry Chemical Physics

Link: http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP06736H

URL: http://dx.doi.org/10.1039/C8CP06736H

The transformation of methanol-to-hydrocarbons (MTH) has significant potential as a route to synthesise low-cost fuels; however, the initial stages of the zeolite catalysed MTH process are not well understood.

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