Modelling doped (Ni, Pd, Pt) sulfur–nitrolic systems as new motifs for storage of hydrogen†
Abstract
Quantum chemical calculations have been performed on a series of cyclic rings (S2N2 and S3N3−) with and without doping of transition metals (TM = Ni, Pd and Pt) to study their ability to store hydrogen. Calculations show that S2N2 is planar while S3N3− is puckered to C3v symmetry. Undoped SN rings and chains are predicted to have dispersive interactions with H2 with endothermic binding energies and significant contributions from entropy at room temperature. However, doping with TM increases the number of binding hydrogens. Binding of the TM with the rings shows interesting diversity in structures. Strategies are proposed for the storage of hydrogen in this interesting class of molecular materials.