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Colloquium | Nanoscience and Technology Division

Computational Modeling and Screening of Semiconductor Electrodes for Solar-to-Fuel Conversion

NST Colloquium

Abstract: Solar energy is the most abundant energy source available to humankind, but this energy cannot be harnessed on demand because of the variability of sunlight. Artificial photosynthesis overcomes that variability through direct photocatalytic storage of solar power into chemical fuels. Nevertheless, most of the stable photocatalysts in use today rely on metal oxide semiconductors whose bandgap does not match the solar spectrum.

This presentation will discuss the development and validation of a joint computational–experimental protocol to understand, predict, and optimize visible-light-active materials that can split water into hydrogen and oxygen with a focus on solar compatibility using electronic-structure methods beyond density-functional theory and electrochemical stability by exploiting quantum-continuum embedding methods.

Bio: Ismaila Dabo received a Ph.D. in materials science and engineering from the Massachusetts Institute of Technology. He joined the Department of Materials Science and Engineering at the Pennsylvania State University in 2013.