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

Daniel Dervin, Alexander O'Malley, Marta Falkowska, Sarayute Chansai, Ian Silverwood, Christopher Hardacre, C. Richard A. Catlow

Research output: Contribution to journalArticle

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.

Original languageEnglish
JournalPhysical Chemistry Chemical Physics
DOIs
Publication statusPublished - 11 May 2020

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