Catalytic reactions, as underpinning to chemical synthesis, pollution mitigation, and renewable energy storage and utilization, involve multiple intermediate steps. Arguably, for a given type of catalysts, e.g., molecular complexes, transition metals, and metal oxides or (oxy)hydroxides, the inherent scaling relations among the energetics of reactive species including transition states, inevitably limit the efficiency of catalytic processes. In this talk, we will discuss our recent development of orbitalwise descriptors that allow us to pinpoint underlying insights into adsorption energies of critical intermediates, thus breaking the scaling constraints in oxygen reduction.

Orbitalwise descriptors for engineering catalytic sites beyond volcano limitation

254th National Meeting (2017)

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