Methanol oxidation to formaldehyde on VSiBEA zeolite: a combined DFT/vdW/transition path sampling and experimental study

Diana C. Tranca (Corresponding author), Frerich J. Keil (Corresponding author), I.C. Tranca, Monica Calatayud, Stanislaw Dzwigaj (Corresponding author), Maciej Trejda, Frederik Tielens

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Density functional calculations have been performed applying periodic boundary conditions to investigate the oxidation of methanol on vanadium-containing SiBEA zeolite (VSiBEA). Different types of reaction configurations have been set up in conformity with the experimental conditions. Thermodynamic property calculations for T > 0 K have been performed and compared with the available experimental results. Transition path sampling was employed to unravel the reaction mechanisms for oxidation of methanol on vanadium-containing SiBEA zeolites at three temperatures (300, 415, and 523 K). Dispersion interactions were accounted for by adding a damped dispersion term to the PBE energies. The study of different reaction pathways was combined with experimental data that enabled us to shed more light on the reaction mechanism.
Original languageEnglish
Pages (from-to)13619–13631
Number of pages13
JournalJournal of Physical Chemistry C
Issue number24
Publication statusPublished - 11 May 2015



  • zeolite
  • Vanadium
  • SiBEA zeolite
  • methanol
  • oxidation
  • formaldehyde
  • theory
  • experiment
  • reactions
  • thermodynamics
  • DFT
  • Transition Path Sampling

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