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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. 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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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: Chemistry
Cardiff Catalysis Institute (CCI)
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: 09 Jun 2020 13:17

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