What question did this study set out to answer?

This research aims to understand how ether group substitution influences the electrochemical properties of titanium-modified vanadium-oxide clusters.

February 13, 2026

Theoretical study of ether group substitution effects on electrochemical properties of Ti-modified vanadium-oxide clusters

KWKexin WangShandong University SWShuang WuNortheast Normal University SWSihan WeiNortheast Normal University

Key Points

This research aims to understand how ether group substitution influences the electrochemical properties of titanium-modified vanadium-oxide clusters.
Utilized density functional theory (DFT) for computational analysis
Examined two specific clusters: [Ti2V4O5(OCH3)14] and [Ti3V3O4(OCH3)15]+
Analyzed electrochemical behavior in relation to ether substitutions
Identified significant changes in electrochemical properties due to ether group substitutions
Demonstrated stronger electron donation characteristics from modified clusters
Noted stability improvements in the presence of ether groups

Abstract

In this study, the effects of ether group substitution on the electrochemical properties of Ti2V4O5(OCH3)14 (Ti2V4) and Ti3V3O4(OCH3)15+ (Ti3V3+) were investigated by combining density functional theory (DFT) calculations and molecular...

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