Enriching physisorption of H2S and NH3 gases on a graphane sheet by doping with Li adatoms

We have used density functional theory to investigate the adsorption efficiency of a hydrogenated graphene (graphane) sheet for H₂S and NH₃ gases. We find that neither the pristine graphane sheet nor the sheet defected by removing a few surface H atoms have sufficient affinity for either H₂S or NH₃ gas molecules. However, a graphane sheet doped with Li adatoms shows a strong sensing affinity for both the mentioned gas molecules. We have calculated the absorption energies with one [referred to as half coverage] molecule and two molecules [referred to as full coverage] for both gases with the Li-doped graphane sheet. We find that for both the gases, the calculated absorption energies are adequate enough to decide that the Li-doped graphane sheet is suitable for sensing H₂S and NH₃ gases. The Li-doped sheet shows a higher affinity for the NH₃ gas compared to the H₂S gas molecules due to a stronger Li(s)–N(p) hybridization compared to that of Li(s)–S(p). However, while going from the half coverage effect to the full coverage effect, the calculated binding energies show a decreasing trend for both the gases. The calculated work function of the Li-doped graphane sheet decreases while bringing the gas molecules within its vicinity, which explains the affinity of the sheet towards both the gas molecules.