(583z) New Methods for Realistic Modeling of Catalytic Interfaces Based On Sub-Nano Surface-Deposited Clusters

We will present a set of new methods for the computational modeling of small catalytic surface-deposited clusters that capture the effect of the presence of condensed, hot, and pressurized medium at the catalytic interface. Two methods will be discussed: (1) a Monte Carlo method for modeling cluster sintering on the support at any given temperature, and prediction of the resultant experimentally-relevant cluster size distribution, and (2) multi-thread QM/MM Monte Carlo for the treatment of the interface between the catalyst and explicit solvent or gas at high temperatures and pressures. For the latter, a number of new sampling techniques and strategies for the utilization of the parallel supercomputer environment will be introduced. Temperature-, medium-, and coverage-induced effects, such as possible catalyst restructuring via sintering or change in the preferred geometry, dynamic behavior, and changes in the mechanisms and rates of the catalyzed reactions will become accessible in the result of this work. The developed modeling methodology bridges the fundamental electronic structure studies of supported catalysts and real industrial catalysis.