Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution

M.J. Louwerse, P.D. Vassilev, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We investigate the mechanism of methanol oxidation to formaldehyde by ironoxido ([Fe
Original languageEnglish
Pages (from-to)1000-12
JournalJournal of Physical Chemistry A
Volume112
Issue number5
DOIs
Publication statusPublished - 2008

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