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Updated: Jun 29, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Theoretical framework for mixed-potential-driven catalysis
Mo Yan1, Nuning Anugrah Putri Namari1, Junji Nakamura2,3,4
1Graduate School of Science and Technology, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8573, Japan.
Abstract:
Mixed-potential-driven catalysis is expected to be a distinctive heterogeneous catalytic reaction that produces products different from those produced by thermal catalytic reactions without the application of external energy. Electrochemically, the mechanism is similar to that of corrosion. However, a theory that incorporates catalytic activity as a parameter has not been established. Herein, we report the theoretical framework of mixed-potential-driven catalysis, including exchange currents, as a parameter of catalytic activity. The mixed potential and partitioning of the overpotential were determined from the exchange current by applying the Butler-Volmer equation at a steady state far from equilibrium. Mixed-potential-driven catalysis is expected to open new areas not only in the concept of catalyst development but also in the field of energetics of biological enzymatic reactions.
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