Probing the dynamics and structure of confined benzene in MCM-41 based catalysts
| Autor: | Alexander J. O'Malley, Marta Falkowska, C. R. A. Catlow, Christopher Hardacre, Sarayute Chansai, Daniel Dervin, Ian P. Silverwood |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Diffusion General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Catalysis chemistry.chemical_compound Molecular dynamics chemistry MCM-41 Chemical physics Quasielastic neutron scattering Molecule Physical and Theoretical Chemistry 0210 nano-technology Benzene |
| Zdroj: | Physical Chemistry Chemical Physics. 22:11485-11489 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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