Size-selected transition metal clusters supported in zeolite cavities are convenient model systems for investigation of catalytic processes. Previously in a series of computational studies we have shown that the hydrogen spillover from the hydroxyl groups of the support to the metal cluster and adsorption of hydrogen from the gas phase on it are favorable for small clusters of most of the late transition metals. Now, in order to clarify the dynamics of the occurring processes we performed ab initio MD simulation for rhodium, silver and gold clusters in zeolites at 300K. The calculations were accomplished by DFT based Born-Oppenheimer MD as implemented in CP2K code. The results from the simulations are in agreement with the previous calculations based on the relative stability of the initial and final states. In addition, we determined the timescale of the processes, the optimal number of transferred hydrogen atoms, and estimated the cluster's mobility.

Ab initio molecular dynamic simulations of the interaction of small transition metal clusters with zeolite support

243rd National Meeting (2012)

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