First-principles study of Humboldtine as negative battery electrode

We discuss the applicability of the naturally occurring Humboldtine mineral as an anode material. Using first-principles modeling, we evaluate the electrochemical activity of the material and demonstrate how its structural water content affects the intercalation reaction and contributes to its performance. Our analysis indicates that the fully dehydrated ferrous oxalate is a promising anodic material for Li-ion batteries. We also consider Na-ion batteries and we compare the two types of ions.