Theoretical study of ether group substitution effects on the electrochemical properties of Ti-modified vanadium-oxide clusters
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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 dynamics (MD) simula... ...
