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

Research output: Contribution to journalArticle

  • External authors:
  • Daniel Dervin
  • A. J. O'Malley
  • Ian P. Silverwood
  • C. R. A. Catlow

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 preffered orientation

Bibliographical metadata

Original languageEnglish
JournalPhysical Chemistry: Chemical Physics
Publication statusAccepted/In press - 7 Apr 2020