Concurrent chemical reaction and cluster restructuring in a frustrated fluxional catalytic system identified via simple kMC model

The possible restructuring of cluster catalysts concurrent with the catalyzed reaction is one of the most challenging issue in the field of cluster catalysis. Such out-of-equilibrium materials tempt with the prospect of essentially new functionality but are beyond established theoretical approaches, especially if catalytic system is frustrated. This increases the role of intuition and experience formalized in simple tractable models to expand the fundamental understanding. This paper suggests an as-simple-as-possible model of a fluxional frustrated catalytic system with inseparable restructuring dynamics and reaction dynamics. Its study via graph-theoretic kinetic Monte Carlo method reveals some useful characteristic features, in particular connected with the role of conformations. Hopefully, this may be useful in elaboration of next-generation dynamic catalytic systems.