Next-Generation Electrocatalysts Derived from an Experimental-Theoretical Platform

Our research aims to establish design principles for ORR/OER activity and stability for nonnoble metal catalysts (NNMCs) such as transition metal oxides, sulfides and nitrides (TMX), and create highly active and stable NNMCs for fuel cells and batteries. Our team will leverage strengths in materials synthesis, advanced characterization methods, physics-based modeling, and statistical data analysis/machine learning methods to discover new catalyst chemistry with high activity and stability. Our proposed research is embodied with the following novel features: 1) extending the novel synthetic method recently developed in the Roman group for accessing nanostructured transition metal carbide architectures to TMX; 2) connecting experimental/computed electronic structures using techniques from Shao-Horn group and lattice dynamics of TMX (bulk) with the adsorption energy of reaction intermediates and reaction mechanisms and experimental ORR/OER activity, from which tentative descriptors of activity and stability will be proposed; 3) employ in situ tools to connect surface chemistry during ORR/OER with electronic structures and lattice dynamics of bulk, from which descriptors for activity and stability can be refined; 4) proposed descriptors and the correlation between in situ surface chemistry with activity/stability will be used to guide high-throughput catalyst synthesis and active machine-learning methods into a comprehensive, experimentally-validated synthetic platform that will supplant empirical approaches for controlling catalyst nanoparticles with predictive models that describe the impact of synthesis conditions on TMX nanoparticle activity and stability. Learn more about our research.

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