• Corpus ID: 239049411

# Investigating the Role of Structural Water on the Electrochemical Properties of $\alpha$-V$_2$O$_5$ through Density Functional Theory

@inproceedings{Sandagiripathira2021InvestigatingTR,
title={Investigating the Role of Structural Water on the Electrochemical Properties of \$\alpha\$-V\$\_2\$O\$\_5\$ through Density Functional Theory},
author={Kaveen Sandagiripathira and Mohammad Ali Moghaddasi and Robert Shepard and Manuel Smeu},
year={2021}
}
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte and between the layers of the structure in the form of a xerogel/aerogel structure, though, has been shown to lower diffusion barriers and lead to other improved electrochemical properties. This density functional theory study systematically investigates how…