Accelerating discovery of photoactive materials

CHASE PI Mehmed and LiSA PI John Grogoire discuss the materials discovery challenges and opportunities that are particular to the aforementioned approaches to photoelectrode and hybrid photoelectrode development: solid state photoelectrodes, nanostructures thereof, molecular (photo)catalysts, and their integration to photoelectrodes. Commensurate with their utilization in early solar photochemistry devices and parallel development for photocatalytic degradation of organics, solid-state photoelectrode materials have been a common target of accelerated materials discovery efforts, and the critical role of molecular specificity for controlling specificity defines a primary opportunity for continued advancement of solar fuels systems. New materials and molecular catalysts will be needed to establish an efficient, durable, and scalable solar fuels technology, providing an opportunity for well-conceived and executed strategies for accelerated discovery to transform the field.

Gregoire, J. M.; Ertem, M. Z. Accelerating discovery of photoactive materials. J. Phys. D: Appl. Phys. 2022, 55, 323003. https://doi.org/10.1088/1361-6463/ac6f97

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Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations