QuantEXAFS: A Theory-Guided Approach for Quantitative Characterization of Atomically Dispersed Catalysts
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Presenting a novel EXAFS analysis workflow combining density functional theory with automated EXAFS analysis. ‘QuantEXAFS’, emphasizes the quantitative nature of fitting based on hundreds of structures derived from DFT. This is instrumental in predicting the atomistic mechanisms associated with the formation of active sites and their evolution under reaction conditions.