Title: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y

Authors (3): S. A. F. .Nastase, C. R. A. .Catlow, A. J. Logsdail

Themes: Collaborations (2021)

DOI: 10.1039/d0cp05392a

Citations: 7

Pub type: journal-article

Publisher: Royal Society of Chemistry (RSC)

Issue: 3

License: [{"start"=>{"date-parts"=>[[2020, 12, 23]], "date-time"=>"2020-12-23T00:00:00Z", "timestamp"=>1608681600000}, "content-version"=>"vor", "delay-in-days"=>0, "URL"=>"http://creativecommons.org/licenses/by/3.0/"}]

Publication date(s): 2021/01/28 (print) 2021 (online)

Pages: 2088-2096

Volume: 23 Issue: 3

Journal: Physical Chemistry Chemical Physics

Link: [{"URL"=>"http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05392A", "content-type"=>"unspecified", "content-version"=>"vor", "intended-application"=>"similarity-checking"}]

URL: http://dx.doi.org/10.1039/d0cp05392a

Computational techniques are used to study the adsorption of dimethyl ether in zeolite frameworks. Binding strength is shown to increase for more open acid sites where proton transfer, from the framework to dimethyl ether, occurs more readily.

Name Description Publised
QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data The dataset presented is associated with a computational investigation o... 2020


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