The development of highly efficient, low-cost and environmentally friendly multifunctional electrode materials for supercapacitors and electrocatalysts is very important for the future storage (for eg. sodium ion batteries) and conversion of renewable energy (eg. water electrolysis). These supercapacitors have also been developed by our group for water cleaning. In supercapacitors, the physico-chemical properties of electrode materials, such as morphology, microstructure and electrical conductivity govern its electrochemical performance, but proper understanding of the fundamental properties are of immense interest. In this project we will investigate stability of Prussian blue analogs (PBAs) as well as diffusion properties for different versions of the PBAs. We will also seek to understand the impact of interstitial water. Another interesting area of study is the relationship between intercalation and passive adsorption. Put together, this quantum-chemistry project could grant insight into the detailed materials properties of PBAs and facilitate future materials development. Strong computing resources will be essential for simulating the molecular dynamics in the crystal under long time periods. Energy scan will also be essential for understanding the detailed environment.