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We investigate the effects of "dynamic structural disorder" (DSD) on thebehavior of supported nano-scale catalysts. DSD refers to the intrinsicfluctuating, inhomogeneous structure of such nano-scale systems. In contrast tobulk materials, nano-scale systems exhibit substantial fluctuations in energy,charge, and other extensive quantities as well as large surface effects. TheDSD is driven by the stochastic librational motion of the center of mass andfluxional bonding at the nanoparticle surface due to thermal coupling with thesubstrate. Our approach for calculating DSD is based on a combination ofstatistical mechanics, transient coupled-oscillator models, and real-timeDFT/MD simulations. This approach treats thermal and dynamic effects overmultiple time-scales, including bond-stretching and -bending vibrations, DSD,and transient tethering to the substrate at longer ps time-scales. Modelcalculations of molecule-cluster interactions and molecular dissociationreaction paths are presented in which the reactant molecules are adsorbed onthe surface of dynamically sampled clusters. This model suggests that DSDaffects both the prefactors and distribution of energy barriers in reactionrates, and thus can strongly affect catalytic activity at the nano-scale.

Shake-Rattle-and-Roll: A Model of Dynamic Structural Disorder in Supported Nanoscale Catalysts