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Updated: Nov 20, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Unraveling CO adsorption on model single-atom catalysts

Jan Hulva1, Matthias Meier1,2, Roland Bliem1

  • 1Institute of Applied Physics, TU Wien, Vienna, Austria.

Science (New York, N.Y.)
|January 22, 2021
PubMed
Summary

Investigating single-atom catalysts on iron oxide supports reveals that metal-CO bond strength varies significantly. Local environment and charge transfer effects influence catalyst stability and reactivity, impacting adsorption energies.

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