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Updated: Jan 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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A Perspective into Operando Methods for Probing Catalytic Interfaces

Olivia J Alley1, Yue Liu1, Francesca M Toma1,2,3

  • 1Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-8099, United States.

The Journal of Physical Chemistry Letters
|December 30, 2025
PubMed
Summary

Rational catalyst design for solar fuel production is advancing with operando (in-situ) measurements. These techniques visualize catalyst structure and function during reactions, accelerating the development of efficient electrocatalysts.

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