Role of Adsorption Energy in the Design of Battery Materials: A DFT Perspective

In this chapter, the role of adsorption energy in designing metal-ion batteries is examined by first-principles calculation. A material contains different sites for the adsorption process and therefore a site is selected for further investigation based on larger adsorption energy. The larger value of adsorption energy provides material stability during the electrochemical process. Further, the adsorption of alkali or alkaline earth metals on the material improves electronic conductivity as well as the adsorption energy. The literature concluded that a negative (positive) value of adsorption energy indicates that the formation of material is exothermic (endothermic) and the configuration is thermodynamically stable (unstable). The positive adsorption energy value is due to the repulsive interaction between the alkali metal atoms and the host material. This chapter emphasizes a thorough comparison of the adsorption energy values of the monolayer, bilayer, and heterostructured materials.