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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
Published on: April 12, 2019
Computational protocol for modeling supported nanoparticle catalysts with strong metal-support interactions
Gerardo Valadez Huerta1, Michihisa Koyama1
1Institute for Aqua Regeneration, Shinshu University, Nagano, Nagano 380-8553, Japan.
Abstract:
Modeling supported nanoparticle catalysts with strong metal-support interactions (SMSI) is challenging due to their high structural complexity. Here, we present a computational protocol that uses a modular and adaptive Python-based framework to achieve this goal. We describe steps for constructing supported nanoparticle models and exploring large configurational spaces of adsorption states. We then detail procedures for guiding the implementation of analysis workflows to identify catalytically relevant configurations by matching simulated and experimental infrared (IR) spectra. For complete details on the use and execution of this protocol, please refer to G. Valadez Huerta et al.1.

