2026-04-13T02:34:18Zhttps://recercat.cat/oai/requestoai:recercat.cat:2072/3575342024-12-20T23:17:22Zcom_2072_300912com_2072_4427col_2072_301309
2019-06-17T14:38:09Z
urn:hdl:2072/357534
The Active Molybdenum Oxide Phase in the Methanol Oxidation to Formaldehyde (Formox Process): A DFT Study
Rellán-Piñeiro, Marcos
López, Núria
ethanol 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 char- acter of MoVIMoIV 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 MoVIMoIV 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.
2019-06-17T14:38:09Z
2024-04-23T10:24:00Z
2019-06-17T14:38:09Z
2024-04-23T10:24:00Z
2015-06-17
info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
http://hdl.handle.net/2072/357534
https://doi.org/10.1002/cssc.201500315
eng
info:eu-repo/grantAgreement/EC/FP7/258406
info:eu-repo/semantics/openAccess
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