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

Elena V. Khramenkova (Creator)
Michael G. Medvedev (Creator)
Guanna Li (Creator)
Evgeny A. Pidko (Creator)

Biobased Chemistry and Technology

Dataset

Description

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.

Date made available	27 Oct 2022
Publisher	Wageningen University

Keywords

clustering algorithm
Ab Initio Molecular Dynamics Calculations
zeolites
methane activation
Chemical Engineering

DOI
10.4121/21407700

1 Article

Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite
Khramenkova, E. V., Medvedev, M. G., Li, G. & Pidko, E. A., 3 Nov 2021, In: Journal of Physical Chemistry Letters. 12, 44, p. 10906-10913 8 p.
Research output: Contribution to journal › Article › Academic › peer-review

Open Access
8 Citations (Scopus)

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

Description

Keywords

DOI

Research output

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

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