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

Kaveen Sandagiripathira, Mohammad Ali Moghaddasi, Robert Shepard +1

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…