Use of metal functionalized molecules for reversible hydrogen storage is well established due to their high gravimetric hydrogen storage capacity. We study BN-analogue of [2,2] paracyclophane (BNP22) containing two ...

Using the idea of metal functionalized material for H2 storage, 4-tert-butylcalix[4]arene (CA) functionalized with Sc and Ti atoms are explored. The first principles density functional theory (DFT) with M06 functional and ...