Insights into substitution effects and reactivity of Lindqvist-type polyoxometalates from DFT calculations

In this work, the geometric and electronic parameters of pure and vanadium-substituted anions of Lindqvist polyoxometalates have been investigated using DFT calculations. Active sites of all anions are identified through results on local and global reactivity descriptors. The results indicate that b...

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Veröffentlicht in:	Structural chemistry 2024-06, Vol.35 (3), p.885-896
Hauptverfasser:	Nassar, Meriem, Saal, Amar, Zhou, Meijuan, Springborg, Michael
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions Chemistry Chemistry and Materials Science Computer Applications in Chemistry Hydroxyl radicals Oxidation Oxygen atoms Physical Chemistry Polyoxometallates Substitutes Theoretical and Computational Chemistry Water chemistry
Online-Zugang:	Volltext
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