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.
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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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