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

Dervin, D; O'Malley, AJ; Falkowska, M; Chansai, S; Silverwood, IP; Hardacre, C; Catlow, CRA; (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. Green open access

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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.

Type: Article
Title: Probing the dynamics and structure of confined benzene in MCM-41 based catalysts
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/d0cp01196g
Publisher version: https://doi.org/10.1039/d0cp01196g
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/).
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10116869
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