The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/21407700

Khramenkova, Elena; Michael Medvedev; Guanna Li; Pidko, Evgeny (2022): Data underlying the publication: Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/21407700.v1

Dataset

• Chemical Engineering

Ab Initio Molecular Dynamics Calculations, clustering algorithm, methane activation, zeolites

CC0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Elena Khramenkova , Michael Medvedev , Guanna Li , Evgeny Pidko

This dataset contains the information from the paper: "Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite". It includes the trajectories generated in this study and their post-processing procedures (python scripts and excel data sheets). Moreover, this dataset contains data on energy profiles for methane activation process.

• 2022-10-27 first online, published, posted

4TU.ResearchData

The xyz format is chosen to represent trajectories and extracted cluster centers. The post-processing procedures are made in python so scripts are in ipynb file format. xlsx format is used for keeping the numerical data. Figures are presented in ai and tif formats.

Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite

• Death and Life of Catalysts: a Theory-Guided Unified Approach for Non-Critical Metal Catalyst Development (grant code 725686) [more info...] European Research Council

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering