open access publication

Article, Early Access, 2024

Diffusion mechanisms and preferential dynamics of promoter molecules in ZSM-5 zeolite

CATALYSIS SCIENCE & TECHNOLOGY, ISSN 2044-4753, 2044-4753, 10.1039/d4cy00506f

Contributors

Dunn, Josh [1] Crossley-Lewis, Joe [1] McCluskey, Andrew R. [1] [2] [3] Jackson, Fiona [4] Buda, Corneliu [5] Sunley, Glenn J. [4] Mulholland, Adrian J. [1] Allan, Neil L. (Corresponding author) [1]

Affiliations

  1. [1] Univ Bristol, Ctr Computat Chem, Sch Chem, Bristol BS8 1TS, England
    2. [NORA names: United Kingdom; Europe, Non-EU; OECD];
  2. [2] Harwell Campus, Diamond Light Source, Didcot OX11 0DE, England
    3. [NORA names: United Kingdom; Europe, Non-EU; OECD];
  3. [3] European Spallat Source, Ole Maaloes Vej 3, DK-2200 Copenhagen, Denmark
    4. [NORA names: Miscellaneous; Denmark; Europe, EU; Nordic; OECD];
  4. [4] BP plc, Appl Sci bp Innovat & Engn, Kingston Upon Hull HU12 8DS, England
    5. [NORA names: United Kingdom; Europe, Non-EU; OECD];
  5. [5] BP Plc, Appl Sci Bp Innovat & Engn, 30 South Wacker Dr, Chicago, IL 60606 USA
    6. [NORA names: United States; America, North; OECD]

Abstract

Molecular 3-point turns are seen in molecular dynamics simulations of methanol and promoters of the CH3OH to CH3OCH3 reaction. The more catalytically active aromatic aldehydes limit methanol diffusion less than other promoters.

Data Provider: Clarivate

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