Binding of molecular hydrogen to halide anions: A computational exploration of eco-friendly materials for hydrogen storage

Using density functional theory calculations, we investigate the structures of the complexes derived from the interaction of molecular hydrogen to halide anions. The bromide anion can bind up to seven hydrogen molecules while both fluoride and chloride anions form stable complexes with up to six hydrogen molecules. According to the results of QTAIM analyses, closed shell interactions are operative in these complexes.