Tranca, Diana C.Diana C.TrancaKeil, FrerichFrerichKeilTranca, IonutIonutTrancaCalatayud, MonicaMonicaCalatayudDzwigaj, StanislawStanislawDzwigajTrejda, MaciejMaciejTrejdaTielens, FrederikFrederikTielens2020-07-092020-07-092015-05-11Journal of Physical Chemistry C 24 (119): 13619-13631 (2015)http://hdl.handle.net/11420/6694Density 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.en1932-74552015241361913631American Chemical Society (ACS)ChemieJournal Article10.1021/acs.jpcc.5b01911Other