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We describe the application of transition path sampling methods to the methanol coupling reaction in the zeolite chabazite; these methods have only been recently applied to complex chemical systems. Using these methods, we have found a new mechanism for the formation of the first CC bond. In our mechanism, the reaction, at 400 °C, proceeds via a two-step process: (1) the breaking of the CO bond of...
We have investigated the effects of occupancy and blocked sites on the diffusivity of penetrants in a three-dimensional lattice model of ZSM-5. Using our model, which is a realistic, coarse-grained description of the zeolite, we find that diffusivity decreases more strongly with occupancy and fraction of blocked sites than on a two-dimensional square or three-dimensional cubic lattice. The percolation...
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