Hyeyoung Shin

Catalysis 2021
Hyeyoung Shin, Speaker at Speaker for Catalysis Conference- Hyeyoung Shin
Chungnam National University, Korea, Republic of
Title : Computational design of highly active electrocatalysts for oxygen evolution reaction

Abstract:

Electrocatalyst is a key component to applications of electrochemistry in energy and environment. Metal oxides/ oxyhydroxides are promising electrocatalysts beyond metals which have been mainly used as electocatalysts but suffered from its intrinsic limitation in the optimization of performance. However, atomistic understanding of electrochmical reactions on metal oxides/oxyhydroxides have not been studied extensively because some metal oxides/oxyhydroxides feature localized unpaired spins and thus demand theory beyond the standard density functional approximations. Here, we apply a state-ofthe-art theoretical method, using the hybrid functional and explicit constant electrochemical potential calculations to unravel the atomistic mechanism underlying the optimal performance of nickel oxyhydroxide based catalysts for oxygen evolution reaction (OER). This predicts dramatic improvement in performance of the nickel oxyhydroxide based catalysts for OER and also suggests a strategy to accurately describe the electrochemical processes as a function of explicit chemical potential.

Biography:

Dr. Shin is an assistant professor at the Graduate School of Energy Science and Technology (GEST), Chungnam National University, Korea. She received her PhD in theoretical chemistry from Korea Advanced Institute of Science and Technology (KAIST) in 2016. Her main research interests focus on developing new materials and its application to renewable energy systems.

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