Ca Functionalization of the Polyaramid System for Reversible Hydrogen Storage: A DFT Study
Heera T. Nair,
Manikandan Kandasamy,
Prafulla K. Jha
et al.
Abstract:In this article, two-dimensional polyaramid (2dpa) is explored as a hydrogen storage medium using density functional theory simulations. Since the pristine 2dpa has less adsorption energy for H 2 molecules, the medium is functionalized with the alkali earth metal, calcium, for adsorbing hydrogen. The Ca atom adsorbs on 2dpa with a binding energy of −2.01 eV due to the charge transfer between the 4s orbital of Ca and C 2p orbitals of 2dpa. Each Ca atom, placed above O on 2dpa, holds five H 2 molecules. The inte… Show more
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