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Updated: Jul 2, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Jiaqian Wang1, Zhong-Kang Han1,2,3
1State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
We discovered an electron-counting rule governing bifunctional electrocatalysts for oxygen reactions. This principle helps design efficient single-atom catalysts for batteries and fuel cells.
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