QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y-Reference-Cited by-同舟云学术

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

Published:2021 Issue:3 Volume:23 Page:2088-2096
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nastase Stefan A. F.¹²³⁴⁵,Catlow C. Richard A.¹²³⁴⁵^ORCID,Logsdail Andrew J.¹²³⁴⁵^ORCID

Affiliation:

1. Cardiff Catalysis Institute

2. School of Chemistry

3. Cardiff University

4. Cardiff CF10 3AT

5. UK

Abstract

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.

Funder

UK Research and Innovation

Engineering and Physical Sciences Research Council

School of Chemistry, Cardiff University

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05392A

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