Computational Insights into Iron Heterometal Installation in Polyoxovanadate–Alkoxide Clusters

Autor:	S. M. Gulam Rabbani, Pere Miró
Rok vydání:	2022
Předmět:	Inorganic Chemistry Physical and Theoretical Chemistry
Zdroj:	Inorganic Chemistry. 62:1797-1803
ISSN:	1520-510X 0020-1669
DOI:	10.1021/acs.inorgchem.1c03589
Popis:	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 [V
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::645573db3f07658ba258a95b2c684e0f https://doi.org/10.1021/acs.inorgchem.1c03589 Zobrazit plný text záznamu