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Published on: June 28, 2019
Computational Insights into Iron Heterometal Installation in Polyoxovanadate-Alkoxide Clusters
S M Gulam Rabbani1, Pere Miró1
1Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States.
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(μ6-O)(μ2-OCH3)12(FeIIICl)] polyoxovanadate-alkoxide cluster.
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