title: 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.
authors.affiliation: Dipartimento di Chimica, Università della Basilica, Via N. Sauro 85, 85100 Potenza, Italy. angela.rosa@unibas.it
authors.forename: Angela
authors.initials: A
authors.lastname: Rosa
authors.forename: Giampaolo
authors.initials: G
authors.lastname: Ricciardi
authors.forename: Evert
authors.initials: E
authors.lastname: Jan Baerends
mesh_terms: D002384:Catalysis; D020134:Catalytic Domain; D005290:Ferric Compounds / Q000737:chemistry*; D006900:Hydroxylation; D058085:Iron Compounds / Q000737:chemistry; D008697:Methane / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D017641:Zeolites / Q000737:chemistry*
chemical_list: D005290:Ferric Compounds; D058085:Iron Compounds; D017641:Zeolites; C000499:ferric oxide; D008697:Methane