The siting, energetics and mobility of saturated hydrocarbons inside zeolitic cages: methane in zeolite Y

To understand how reactant hydrocarbons are catalytically converted into more useful products inside the cages of zeolite solids, it is first necessary to evaluate the strength of binding and ease of migration of the reactant within the cages, the inner walls of which house the active sites. As it is not easy to arrive at the properties by direct experiment, especially at elevated temperatures, it is profitable to consider computer simulation, which we show to be a valuable alternative approach for the case of methane inside a model, faujasitic catalyst (Na48 Al48 Si144 O384, abbreviated Na-Y). The information that can be gleaned from the potential-energy distribution functions evaluated by Monte Carlo methods1,2 in the range 10-298 K augurs well for the computational study of bulkier reactants inside other zeolitic catalysts