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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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A first-principles theoretical approach to heterogeneous nanocatalysis

Fabio R Negreiros1, Edoardo Aprà, Giovanni Barcaro

  • 1CNR-IPCF, Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Pisa, 56124, Italy.

Nanoscale
|November 8, 2011
PubMed
Summary

This study introduces a computational method to explore reaction pathways in nanocatalysis. It reveals how oxide supports influence metal cluster reactivity, crucial for designing efficient catalysts.

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