Observing catalysts under reaction conditions is generally difficult. Several spectroscopic methods are performed in situ rather than operando. As a result, there is strong debate about the catalyst stability. Computational methods can provide insights into the catalyst stability and dynamics but are typically plagued by the multiscale nature of phenomena and the complex and combinatorial number of the structures of catalysts. In this talk we present an AI-enabled multiscale framework to understand the stability and dynamics of subnanometer catalysts.

AI-enabled prediction of subnanometer catalyst stability and dynamics

ACS Fall 2021

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