Journal of molecular modeling
New considerations on the first steps for the conversion of chloromethane to olefins from a DFT perspective.
Anibal Sierraalta, Rafael Añez, David S Coll
Published: 202510.1007/s00894-025-06546-x
Abstract
CONTEXT: This 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 b…
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