The synthesis of novel tunable electroactive species remains a key challenge for a wide range of chemical applications such as redox catalysis. In the recent years, polyoxovanadate (POV) alkoxide clusters have emerged as a new class of compounds with highly promising electrochemical applications. However, our knowledge of the formation pathways of POV alkoxides is rather limited. Understanding the speciation of POV alkoxides is fundamental to control and manipulate the evolution of transient species during their nucleation and therefore tune the properties of the final product. Here, we present a computational study on the nucleation pathways of a mixed-valent [(VV6-nVIVnO6)(O)(O-CH3)12](4-n)+ POV alkoxide clusters and the alkylation and electrochemistry of [V6O13(TRIOLR)2]2- (TRIOL =tris(hydroxymethyl)methane; R = Me, NO2) .

Computational insights into the nucleation and electrochemistry of polyoxovanadate-alkoxide clusters

ACS Spring Meeting 2021

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