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

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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.

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

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Article information


Submitted
02 Mar 2020
Accepted
07 Apr 2020
First published
11 May 2020

This article is Open Access

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

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

D. Dervin, A. J. O'Malley, M. Falkowska, S. Chansai, I. P. Silverwood, C. Hardacre and C. R. A. Catlow, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP01196G

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