Abstract:
Li and Sc metals functionalized on the delocalized p-electrons of benzene rings in [2,2]paracyclophane
structure are studied for hydrogen storage efficiency by using theM06 DFT functional with 6-311G(d,p) basis
set. It is found that Sc and Li functionalized [2,2]paracyclophane complexes can hold up to 10 H2 molecules
and 8 H2 molecules by Kubas-Niu-Jena interaction and charge polarization mechanism with hydrogen
weight percentage of 11.4 and 13.5, respectively. Molecular dynamics simulation at various temperatures
showed appreciable thermal stability while the chemical potential calculation at room temperature reveals
that Sc functionalized [2,2]paracyclophane system will be a promising hydrogen storage material.
