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

Journal
The journal of physical chemistry C  
Volume
119
Issue
24
Start Page
13619
End Page
13631
Citation
Journal of Physical Chemistry C 24 (119): 13619-13631 (2015)
Publisher DOI
10.1021/acs.jpcc.5b01911
Scopus ID
2-s2.0-84935003849
Publisher
American Chemical Society (ACS)
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.
DDC Class
540: Chemie