Journal article
Computational Insights into Iron Heterometal Installation in Polyoxovanadate-Alkoxide Clusters
Inorganic chemistry, Vol.62(5), pp.1797-1803
02/06/2023
DOI: 10.1021/acs.inorgchem.1c03589
PMID: 35344660
Abstract
Polyoxovanadate-alkoxide clusters are a new class of electroactive species with applications in a wide variety of fields from redox catalysis to energy storage. Heterometallic installation in these species can be used to modulate the redox properties of polyoxovanadate-alkoxide clusters and thus their applications. However, the formation mechanism of heterometallic polyoxovanadate alkoxides during the solvothermal process is unknown, limiting our understanding regarding what thermodynamic driving forces and/or kinetic barriers are present in the heterometal insertion. Here, we present a computational study on the nucleation pathways of the iron-functionalized mixed-valent hexameric [VV2VIV3O5(mu 6O)(mu 2-OCH3)12(FeIIICl)] polyoxovanadate-alkoxide cluster.
Details
- Title: Subtitle
- Computational Insights into Iron Heterometal Installation in Polyoxovanadate-Alkoxide Clusters
- Creators
- S. M. Gulam Rabbani - University of South DakotaPere Miro - University of South Dakota
- Resource Type
- Journal article
- Publication Details
- Inorganic chemistry, Vol.62(5), pp.1797-1803
- Publisher
- Amer Chemical Soc
- DOI
- 10.1021/acs.inorgchem.1c03589
- PMID
- 35344660
- ISSN
- 0020-1669
- eISSN
- 1520-510X
- Number of pages
- 7
- Grant note
- Department of Chemistry at University of South Dakota (USD) OAC-1626516 / NSF MRI; National Science Foundation (NSF); NSF - Office of the Director (OD)
- Language
- English
- Date published
- 02/06/2023
- Academic Unit
- Chemistry
- Record Identifier
- 9984618644902771
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