Li and Sc metals functionalized on the delocalized pi-electrons of benzene rings in [2,2] paracyclophane structure are studied for hydrogen storage efficiency by using the M06 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 H-2 molecules and 8 H-2 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. (C) 2017 Elsevier B.V. All rights reserved.