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Updated: Aug 10, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Minki Kim1,2, Yesol Kim1,2, Min Young Ha3
1Department of Chemical and Biomolecular Engineering (BK21 four), Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon, 34141, South Korea.
Researchers developed a new method combining Pareto active learning and experiments to efficiently discover high-performance bifunctional catalysts for water splitting. This approach significantly reduces the search space for optimal multimetallic alloy catalysts, accelerating renewable energy production.
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