A relatively simple reaction mechanism for the conversion of alkanes in zeolites is obtained from molecular simulations by combining the thermodynamics with the diffusion and reaction barriers. The thermodynamics show which of the molecules will form in the zeolite, while the ultimate fate of a molecule, namely leave the zeolite or be converted (see schematic representation), depends on the relative heights of the Gibbs free energy barriers of diffusion and of subsequent reactions.
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Schenk et al. (2001) studied this question.
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