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: 10.4121/21400845

Khramenkova, Elena; Harshini Venkatraman; Victor Soethout; Pidko, Evgeny (2022): Data underlying the publication: Global optimization of extraframework ensembles in zeolites: on the structure of extra-framework aluminum species in MOR and MFI zeolites. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/21400845.v1

Dataset

• Chemical Engineering

Extraframework Aluminum Species, Genetic Algorithm, Global Optimization, Zeolites

CC0

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

by Elena Khramenkova , Harshini Venkatraman , Victor Soethout , Evgeny Pidko

This dataset contains detailed information on the structures studied in the following paper: "Global optimization of extraframework ensembles in zeolites: on the structure of extra-framework aluminium species in MOR and MFI zeolites". Our data include the computational results of the genetic algorithm runs conducted for each configuration and figures presented in the manuscript.

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

4TU.ResearchData

The raw data is in the database, XYZ and vasp formats. The scripts for data postprocessing are in py format. The energies of the structures are in xlsx format. The figures used in the manuscript are in ai and tif formats.

Global optimization of extraframework ensembles in zeolites: on the structure of extra-framework aluminum species in MOR and MFI zeolites.

• 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