Speaker
Description
Utilizing the density functional theory (DFT), a detailed investigation of hydrogen adsorption on pristine and alkali metal-decorated boron nitride and carbon nanostructures was conducted. Although the average adsorption energy is below the US-DOE threshold, the hydrogen adsorption on pure boron nitride system is still promising in terms of theoretical storage capacity. In the case of bilayer boron nitride, the overall hydrogen storage qualities are tunesd under the influence of an external electric field. An alkali (Li, Na) decorated (4-6-8 ring) boron nitride monolayer can have a theoretical storage capacity(TSC) of 4.9-5.5%, respectively with an average adsorption energy in the desired range. Similarly, GNR decorated with Li, Na and K possesses TSC of 3.8, 4.3 and 4.8 wt% respectively. Graphene and boron nitride vertical heterostructure also have a TSC of 5.83 wt% with an average adsorption energy of -0.22 eV/H2. In all the cases the hydrogen molecules adsorption mechanism is dominated by the feeble charge transfer and weak van der Waals interaction as observed from the charge transfer and electron density analysis.
