Abstract:
Storing hydrogen for commercial purpose with high gravimetric density is a major task. Li
and Sc are functionalized over delocalized p electrons of [4,4]paracyclophane to explore
reversible hydrogen storing capacity. Electronic structure calculations are performed with
Minnesota 06 hybrid functional and 6-311G(d,p) basis set. [4,4]paracyclophane binds
strongly to Sc showing Dewar coordination. Sc functionalized [4,4]paracyclophane complex
has a capacity of holding 10 H2 molecules while Li functionalized complex holds 8 H2
molecules with hydrogen weight percentage of 11.8% and 13.7% respectively. Conceptual
DFT parameters namely hardness and electrophilicity confirm the high stability of the
complexes. Atom Density Matrix Propagation simulations at various temperatures and
their desorption pattern indicate reversibility of adsorbed hydrogens. The study confirms
the potential of Sc functionalized [4,4]paracyclophanes as a hydrogen storage material.
© 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
