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The Active Molybdenum Oxide Phase in the Methanol Oxidation to Formaldehyde (Formox Process): A DFT Study
Author(s) -
RellánPiñeiro Marcos,
López Núria
Publication year - 2015
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201500315
Subject(s) - formaldehyde , molybdenum , methanol , molybdenum oxide , oxide , chemistry , inorganic chemistry , phase (matter) , chemical engineering , materials science , organic chemistry , engineering
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.