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Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

  • Florian Göltl
  • , Carine Michel
  • , Prokopis C. Andrikopoulos
  • , Alyssa M. Love
  • , Juergen Hafner
  • , Ive Hermans
  • , Philippe Sautet

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Pages (from-to)8404-8409
Number of pages6
JournalACS Catalysis
Volume6
Issue number12
DOIs
Publication statusPublished - 2 Dec 2016

Austrian Fields of Science 2012

  • 103025 Quantum mechanics
  • 103036 Theoretical physics
  • 103015 Condensed matter
  • 103009 Solid state physics

Keywords

  • ACFDT-RPA
  • confinement effects
  • density functional theory
  • methane
  • methanol
  • zeolites
  • OXIDATION
  • CORE
  • CATALYSIS
  • MECHANISM
  • REACTIVITY
  • MODEL
  • OXYGEN
  • MORDENITE
  • SURFACE
  • ENTROPY

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