Computational Protocol for Modelling Supported Nanoparticle Catalysts with Strong Metal–Support Interactions

Description

This dataset contains the Python code described in the STAR Protocol of the same name and used in the associated research paper (iScience, Volume 28, Issue 5, 112470). The code in the associated research paper was released under the Creative Commons Attribution 4.0 International (CC BY 4.0) license and is provided here in a reorganized, structured directory layout for direct use. The dataset includes example supported nanoparticle catalyst models and reference workflows that enable construction of SMSI systems, exploration of adsorption configurations, and analysis of simulated IR spectra. The dataset is intended to facilitate reproducibility, reuse, and extension of the methodology presented in the associated research paper and STAR Protocol.

Institutions

• Shinshu Daigaku

  Nagano, Matsumoto

Categories

Funders

• Alexander von Humboldt Foundation

  Germany

  Grant ID: P20701
• Japan Society for the Promotion of Science

  Ministry of Education, Culture, Sports, Science and Technology

  Japan

  Grant ID: JP21F30701, JP20H05623
• Ministry of the Environment

  Japan

  Grant ID: Demonstration Project of Innovative Catalyst Technology for Decarbonization through Regional Resource Recycling

Licence