title: The Active Molybdenum Oxide Phase in the Methanol Oxidation to Formaldehyde (Formox Process): A DFT Study.
abstract: Methanol is oxidised to formaldehyde by the Formox process, in which molybdenum oxides, usually doped with iron, are the catalyst. The active phase of the catalysts and the reasons for the selectivity observed are still unknown. We present a density functional theory based study that indicates the unique character of Mo(VI)¢Mo(IV) pairs as the most active and selective sites and indicates the active sites on the surface, the controlling factors of selectivity, and the role of the dopant. Iron reduces the energy requirements of the redox Mo(VI)¢Mo(IV) pair by acting as an electron reservoir that sets in if required. Our present study paves the way towards a better understanding of the process.
authors.affiliation: Institute of Chemical Research of Catalonia (ICIQ), Avinguda Països Catalans, 16, 43007 Tarragona (Spain).
authors.forename: Marcos
authors.initials: M
authors.lastname: Rellán-Piñeiro
authors.affiliation: Institute of Chemical Research of Catalonia (ICIQ), Avinguda Països Catalans, 16, 43007 Tarragona (Spain).
authors.forename: Núria
authors.initials: N
authors.lastname: López
mesh_terms: D005557:Formaldehyde / Q000737:chemistry*; D000432:Methanol / Q000737:chemistry*; D008982:Molybdenum / Q000737:chemistry*; D010084:Oxidation-Reduction; D010087:Oxides / Q000737:chemistry*
chemical_list: D010087:Oxides; D005557:Formaldehyde; D008982:Molybdenum; D000432:Methanol
keywords: density functional calculations; iron; molybdenum; oxidation; reaction mechanisms