Despite the advances in high-throughput <i>in-silico</i> screening of large materials libraries, the measurable impact on laboratory-scale development of functional materials and novel processes has been limited. Why? In part because of the disconnect between theoretical “models” and real-world experimental “samples.” For example, the promising active site environment of a catalyst (often predicted by theory) is often far different from what is synthesized in practice. A high-priority need is thus to develop integrated materials development workflows that bridge (1) computational materials design, (2) laboratory-scale materials synthesis, (3) unbiased experimental characterization, and (4) rapid performance evaluation.<br/><br/>In light of Prof. Bruce Gates' many accomplishments over the years, this talk will demonstrate unique insights provided by theory in collaboration with experimentalists. Specifically, using atomically dispersed transition metal catalysts as an example, this talk will describe a theory-based approach for analyses of Extended X-Ray Absorption Fine Structure (EXAFS) data. In addition to providing unprecedented structural detail and confidence in the local binding environment for “single-atom” catalysts, this talk will present a cohesive vision for the expanding role of theory and data science (used judiciously in conjunction with experimentation) to understand the structure, evolution, and reactivity of atomically dispersed catalysts.

Theory-guided characterization of atomically dispersed transition metal catalysts

ACS Spring 2022

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