Heterogeneous Catalysis
Catalysis
Catalysis
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Updated: Jun 10, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
1Fritz Haber Institute of the Max Planck Society, Department of Chemical Physics, Faradayweg 4-6, 14195 Berlin, Germany. freund@fhi-berlin.mpg.de
Heterogeneous catalysis models incorporating finite active component size and atomic arrangement flexibility are crucial for system activity and selectivity. Examples include hydrogen incorporation in palladium nanoparticles and vanadia monolayer catalyst structure-reactivity correlations.
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Published on: June 24, 2022
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