H2 uptake ability of (Li2C8H6) dilithium pentalenide

The hydrogen uptake ability of dilithium pentalenide (DLP) has been studied by means of density functional theory (DFT) method at B3LYP-D3/6-311++G (d, p) computational level. The results indicate that up to eight hydrogen molecules are adsorbed over DLP with hydrogen storage capacity of 12.12 wt%, higher than the year 2020 target from the US department of energy (DOE). The average values for adsorption energy of hydrogen lies in the range of -0.134eV/H2 and -0.090eV/H2 for 1H2-DLP and 8H2-DLP complexes respectively, locate the favorable range under the physical adsorption at near ambient conditions. Findings of present study may be create motivation for design of promising hydrogen storage materials in future.uptake of H2 molecule will different molecular moieties have been reported recently [1-4].