π-Stacked organic molecular crystals under electric fields as viable storage media for molecular hydrogen

The goal of efficient storage of molecular hydrogen at room temperature and reasonable pressures has not been achieved so far. This requires a model system with sufficient H2 binding energy and low H2 internal pressure. Here, via theoretical investigations, we show that the two requirements can be satisfied simultaneously by using a π-stacked organic semiconductor as the physisorption substrate in the presence of an electric field.

► DFT calculations. ► Hydrogen storage at room temperature and reasonable pressures. ► With an external electric field the H2/BDT dimer system is highly competitive.