First principles study on yttrium decorated BeN4 monolayer for reversible hydrogen storage

Hydrogen fuel is emergent as a foremost alternate energy basis in conveyance and other usages. Fundamental to the progress of hydrogen economy is benign, competent and practicable storage of hydrogen. This work involves theoretical assessment of the capability of yttrium decorated beryllium tetranitride (BeN4) to contain hydrogen in molecular form (H2). Through ab-initio DFT calculations followed by molecular dynamics simulation, orbital interaction from electron density of states (DOS) and charge transfer analysis, it has been found that the Y-decorated BeN4 is able to store maximum about 10.11 wt% of H2 i.e., well above the DoE requirement for onboard storage of H2 as a fuel. The system has also been found to be energetically stable both at room temperature and above, indicating convenient reversibility of the system for efficient hydrogen storage and dispensation.