Probing the dynamics and structure of confined benzene in MCM-41 based catalysts

Dervin, Daniel, O'Malley, A. J., Falkowska, Marta, Chansai, Sarayute, Silverwood, Ian P., Hardacre, Christopher and Catlow, C. R. A. ORCID: https://orcid.org/0000-0002-1341-1541 2020. Probing the dynamics and structure of confined benzene in MCM-41 based catalysts. Physical Chemistry Chemical Physics 22 (20) , pp. 11485-11489. 10.1039/D0CP01196G

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Abstract

A combination of Molecular Dynamics (MD) simulations and Quasielastic Neutron Scattering (QENS) experiments has been used to investigate the dynamics and structure of benzene in MCM-41 based catalysts. QENS experiments of benzene as both an unconfined liquid and confined in the catalyst Pt/MCM-41 find that the mobility of benzene decreases upon confinement as shown by the decreased diffusion coefficients. Complementary MD simulations on benzene in MCM-41 show agreement with the QENS experiments when using a novel fully flexible model of MCM-41. Structural information from the MD simulations show that benzene in MCM-41 has a significantly different structure from that of the bulk liquid; with benzene molecules closer together and no prefered orientation.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Funders:	EPSRC and the Ramsay Memorial Trust
Date of First Compliant Deposit:	12 May 2020
Date of Acceptance:	7 April 2020
Last Modified:	14 Jun 2024 15:47
URI:	https://orca.cardiff.ac.uk/id/eprint/131588

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