Lithium and phosphorus-functionalized graphitic carbon nitride monolayer for efficient hydrogen storage: A DFT study

We have explored the consequence of lithium and phosphorous functionalization on the graphitic carbon nitride (g-C 3 N 4 ) monolayer for hydrogen storage using density functional theory. Both pristine and Li and P decorated g-C 3 N 4 show a semiconductor nature. The substantial overlap between the s orbital of Li and the p orbital of nitrogen near the Fermi level shows the binding between Li and the g-C 3 N 4 . The repositioning of HOMO and LUMO is noticed in the Li and P decorated g-C 3 N 4 . The Bader charge analysis indicates the charge allocation from the Li and P atom to the g-C 3 N 4 , which results in the adsorption of H 2 by electrostatic interaction. The hydrogen storage capacity of 5.78 wt% is obtained after functionalizing Li and P into the g-C 3 N 4 . The obtained adsorption energies for the H 2 adsorption confirm that Li and P functionalized g-C 3 N 4 is a mesmerizing candidate for the reversible loading of H 2 at ambient conditions.