Adsorption of H2 and CO2 gas molecules on Li/Na decorated Si2BN nano-sheet for energy harvesting applications – A density functional study

Abstract The Li and Na decorated Si2BN are investigated as electrodes for energy applications. At first, Na and Li decorated Si2BN is used to adsorb H2 molecules and the obtained adsorption energy values are in the range of −0.278–0.506eVs which are ideal for Hydrogen storage in practical applications. The desorption temperatures of H2 molecule on Li and Na decorated Si2BN are 449 K and 355 K respectively. As of now, this may be the first theoretical work where the Li and Na decorated Si2BN is used to adsorb CO2 molecule, and the adsorption energy values on Li and Na decorated Si2BN are −0.500 eV and −0.431 eV respectively. Due to the Li and Na decoration, the adsorption energy is more enhanced than three times of CO2 adsorption on Si2BN mono-layer. The quasi molecular interaction between the Li/Na and CO2 amplifies the bond distance between C and O, can induce catalyst reaction. The obtained results show that the Li and Na decorated Si2BN can also be used in CO2 capture and conversion technology such as Li-CO2 and Na-CO2 batteries. The desorption temperatures of CO2 on the Li and Na decorated Si2BN are 308 K and 265 K respectively, and the calculated desorption temperatures are desirable for storage medium.