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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
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Transient hydroxyl formation from water on oxygen-covered Au(111)

R G Quiller1, T A Baker, X Deng

  • 1School of Engineering and Applied Sciences, Harvard University, 29 Oxford St., Cambridge, Massachusetts 02138, USA.

The Journal of Chemical Physics
|August 22, 2008
PubMed
Summary

Transient hydroxyls form from water reacting with atomic oxygen on gold surfaces. This discovery is crucial for understanding oxidative reactions, especially with water vapor present.

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