Adsorption of Molecular Hydrogen on Lithium–Phosphorus Double-Helices

The possible interaction of the unprecedented but recently predicted inorganic double-helices made up of lithium and phosphorous (LinPn; n = 7–9) with dihydrogen (H2) molecules is explored via density functional theory-based computations. Because of the large amount of Li → P electron transfer, the Li chain carries a high positive charge, which can be utilized to interact with quite less-reactive elements such as H2. Despite low polarizability of the target species to be bound, these double-helices are found to interact with H2 molecules, having binding energies within a range of 1.7–3.2 kcal/mol per H2 molecule. Further, the periodic calculation with the LiP helix reveals that each Li center binds with two H2 molecules with an average binding energy of 2.5 kcal/mol per H2, and this leads to a 9.6 wt % of H2 uptake. The interactions in Li···H2 are mainly originating from both orbital and electrostatic contributions as reflected in the energy decomposition analysis. However, a global minimum search for H2@...