Chemical Physics Letters, Vol.614, 129-135, 2014
High-capacity hydrogen storage using Li-decorated Li2P sheet
Using density functional theory, we investigate the hydrogen storage capacity of Li-adsorbed lithium porphyrin sheet (Li2P center dot 2Li). We show that the central Li atom (Li-c) and the decorated one (Li-d) can bind four or three H-2 molecules, respectively. Due to the polarization of hydrogen molecules under the electric field generated by the positively charged Li-c (Li-d), the binding energy of the H-2 molecules is between 0.12 eV and 0.22 eV, which is beneficial for the storage and release of the H-2 molecules. The moderate binding energy and large hydrogen storage capacity (7.95 wt%) indicate that Li2P center dot 2Li is a promising hydrogen storage material. (C) 2014 Elsevier B.V. All rights reserved.