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Updated: Feb 23, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Mechanisms of molecular water oxidation in solution and on oxide surfaces
Thomas J Meyer1, Matthew V Sheridan, Benjamin D Sherman
1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA. tjmeyer@unc.edu.
Abstract:
Initial experiments on water oxidation by well-defined molecular catalysts were initiated with the goal of finding solutions to solar energy conversion. This account is a summary of research in this area by the T. J. Meyer research group. It begins with the design and characterization of the first catalyst, the blue Ru dimer, to current applications with surface-bound complexes on photoanodes for water oxidation in Dye Sensitized Photoelectrosynthesis Cells.
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