ArticleJournal of molecular modeling2025
New considerations on the first steps for the conversion of chloromethane to olefins from a DFT perspective.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextThis work investigates the initial stages of the reaction in the conversion of chloromethane to light olefins (CMTO) on NaZSM-5 zeolite. Density functional theory (DFT) calculations indicate that the overall reaction is endothermic in bulk but exothermic on the surface. The formation of the :CH
methodDFT calculations were carried out using Gaussian 09 and VASP code. For cluster models, ONIOM2(DF:PM3) was used with the ωB97x-D, PBE, and M062X density functionals (DF) along with the relativistic Stevens effective core potential and its corresponding basis set. QST2, IRC, and frequency calculations are performed to characterize the transition states. For periodic calculations, structure optimization was carried out using the PBE functional with the D3 dispersion of Grimme, a plane-wave basis set, and the PAW representation of the atomic cores. The electronic structures of the systems were analyzed using PDOS.
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