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, Jürgen Hafner, Ive Hermans, Philippe Sautet

Research output: Contribution to journalArticlepeer-review

62 Scopus citations

Abstract

Transition metal-oxo centers in zeolites are known to be active in the conversion of methane to methanol. Here, we study this reaction over Fe-oxo sites in the zeolite SSZ-13. By comparing calculations for the fully periodic structure and a cluster for two different methods - the standard van der Waals corrected semilocal density functional PBE-D2 and ACFDT-RPA, which is a method where correlation is calculated fully nonlocally - we find that it is actually the confining environment in the zeolite that reduces the barrier for this reaction, by more than 50%, and we find that the two applied methods lead to qualitatively different results. (Figure Presented).

Original languageEnglish (US)
Pages (from-to)8404-8409
Number of pages6
JournalACS Catalysis
Volume6
Issue number12
DOIs
StatePublished - Dec 2 2016
Externally publishedYes

Keywords

  • ACFDT-RPA
  • confinement effects
  • density functional theory
  • methane
  • methanol
  • zeolites

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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