Using Density Functional Theory to analyse hydrogen adsorption onto a lithium decorated BeN2 nanolayer

Reliable storage of hydrogen is an important area of research. Many different methods of storage are being researched. These novel materials can be used in a pure graphene form, as differently arranged allotropes, or using different substances such as beryllium nitride. However, issues of stability and synthesis are relevant for theoretical arrangements. Inclusion of a metallic atom onto the surface can also alter the adsorption profile. Although graphene-like materials can have a wide range of structures, this review will focus on 2D nanosheets. VASP software was used to analyse the hydrogen adsorption of a lithium decorated BeN2 layer. Stable arrangements demonstrated a 9.7 wt% storage capacity.