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Data-Driven Modeling and Design for Sustainable Hydrogen Production
July 1, 2019 from 11:30 am — 12:30 pm
Substituting fossil fuel with hydrogen promises a low-carbon economy as it burns cleanly and provides clean electricity through the fuel cell. A key technology is the sustainable production of hydrogen from solar energy and water via photovoltaic-based electrolysis and photoelectrochemical cell (PEC), but techno-economic assessment calls for cheaper catalyst and electrode materials to compete with fossil-fuel-based economy. Hydrogen evolution reaction (HER) is a well-known structure sensitive process, thus the nanoscale design of the surface can promote higher activity. In this regard, Pt jagged wire with the irregular surface has been synthesized by dealloying Ni from PtNi nanowire and has a mass activity that is nearly double the previous best.
However, understanding the mechanism via a conventional theoretical approach is difficult. We employ machine learning and multi-scale strategy to elucidate the HER mechanism on the rough surface of Pt jagged wire. In addition to the catalyst, discovering a stable and economic photoelectrode is another challenge to PEC. Compared to the conventional photovoltaic cell, PEC electrodes need to not only absorb sunlight but also be stable in an aqueous environment under electronic potential. Previous trial-and-error approaches have yielded only a few active materials. Here, we report the discovery of a new photoactive, stable material via computational high-throughput screening followed by experimental validation.
About Geun Ho Gu
Geun Ho Gu’s research focuses on data-driven methods, quantum mechanical modeling, and multi-scaling strategies to understand the catalytic phenomenon, and to establish high-throughput strategies to design new materials. He obtained his B.S. in Chemical and Biomolecular Engineering at the University of Illinois at Urbana-Champaign (2012), and his Ph.D. in Chemical Engineering at the University of Delaware (2018) in Vlachos research group. Geun Ho is currently a post-doctorate researcher at Korea Advanced Institute of Science and Technology advised by Professor Yousung Jung.