Computational screening study towards redox-active metal-organic frameworks

Jelic, Jelena; Denysenko, Dmytro; Volkmer, Dirk; Reuter, Karsten

doi:10.1088/1367-2630/15/11/115004

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Computational screening study towards redox-active metal-organic frameworks

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

Jelic_2013_New_J._Phys._15_115004.pdf
(Publisher version), 925KB

Supplementary Material (public)

There is no public supplementary material available

Citation

Jelic, J., Denysenko, D., Volkmer, D., & Reuter, K. (2013). Computational screening study towards redox-active metal-organic frameworks. New Journal of Physics, 15(11): 115004. doi:10.1088/1367-2630/15/11/115004.

Cite as: https://hdl.handle.net/21.11116/0000-000A-CF84-8

Abstract

The metal-organic framework (MOF) MFU-4 l containing Co(II) centers and Cl⁻ ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidation processes employing molecular oxygen we present a density-functional theory (DFT) based computational screening approach to identify promising metal center and ligand combinations within the MFU-4 l structural family. Using the O₂ binding energy as a descriptor for the redox property, we show that relative energetic trends in this descriptor can reliably be obtained at the hybrid functional DFT level and using small cluster (scorpionate-type complex) models. Within this efficient computational protocol we screen a range of metal center/ligand combinations and identify several candidate systems that offer more exothermic O₂ binding than the original Co/Cl-based MFU-4 l framework.