Dervin, Daniel, O'Malley, A. J., Falkowska, Marta, Chansai, Sarayute, Silverwood, Ian P., Hardacre, Christopher and Catlow, C. R. A.  ORCID: https://orcid.org/0000-0002-1341-1541
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.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Research Institutes & Centres > Cardiff Catalysis Institute (CCI) Schools > Chemistry |
| 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: | 14 Jun 2024 15:47 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/131588 |
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