Complete dataset for paper

"Property-Activity Relations of Multifunctional Reactive Ensembles in Cation-Exchanged Zeolites: A Case Study of Methane Activation on Zn²⁺- Modified Zeolite BEA"

10.1039/D1CP05854A

Contacts: 

Alexander A. Kolganov: A.A.Kolganov@tudelft.nl or alexandr.a.kolganov@gmail.com

Prof. Evgeny A. Pidko: E.A.Pidko@tudelft.nl


The folder "CSV" contains numerical data which used in Figures 3-8 and Figures S1-S20

The folder "Structures" contains optimized geometries considered in the paper.

"Zn": bare Zn sites.

"Zn_CH4": methane adsorption complexes

"ZnCO": carbon monoxide adsorption complexes

"Zn_C5H5N": pyridine adsorption complexes

"ZnMe": methlylzinc species

"Zn_TS": transition states of methane activation

"Zn_C4H4NH": pyrrole adsorption complexes

"Zn_C3H4": propyne adsorption complexes

"Zn_MeCN": acetonitrile adsorption complexes

"ZnBEA_3Al": geometries considered for the Zn-BEA zeolite with 3 Al atoms

"MOR": geometries considered for the Zn-MOR-MC1 model

"MOR_PYRROLE": adsorption complexes of pyrrole with different Zn-MOR models

"MOR_additional_structures": contains bare Zn sites and methane activation transition states of different Zn-MOR models