Work

Computational protocol for modeling supported nanoparticle catalysts with strong metal-support interactions

Year: 2026

Type: article

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

Source: STAR Protocols

DOI: 10.1016/j.xpro.2026.104655

Authors: Gerardo Valadez Huerta, Michihisa Koyama

Institution: Shinshu University

Language: English

Topic: Catalytic Processes in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,550

Funders: Alexander von Humboldt-Stiftung, Ministry of the Environment, Government of Japan, Japan Society for the Promotion of Science