Is [FeO](2+) the active center also in iron containing zeolites? A density functional theory study of methane hydroxylation catalysis by Fe-ZSM-5 zeolite

Inorg Chem. 2010 Apr 19;49(8):3866-80. doi: 10.1021/ic1000073.

Abstract

Arguments are put forward that the active alpha-oxygen site in the Fe-ZSM-5 catalyst consists of the FeO(2+) moiety. It is demonstrated that this zeolite site for FeO(2+) indeed obeys the design principles for high reactivity of the FeO(2+) moiety proposed earlier: a ligand environment consisting of weak equatorial donors (rather oxygen based than nitrogen based) and very weak or absent trans axial donor. The alpha-oxygen site would then owe its high reactivity to the same electronic structure features that lends FeO(2+) its high activity in biological systems, as well as in the classical Fenton chemistry.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Catalysis
  • Catalytic Domain
  • Ferric Compounds / chemistry*
  • Hydroxylation
  • Iron Compounds / chemistry
  • Methane / chemistry*
  • Models, Chemical
  • Quantum Theory
  • Zeolites / chemistry*

Substances

  • Ferric Compounds
  • Iron Compounds
  • Zeolites
  • ferric oxide
  • Methane