An effective method to screen carbon (boron, nitrogen) based two-dimensional hydrogen storage materials

Abstract

The current critical environmental pollution caused by the huge fossil fuel burning together with the increasingly scarce energy source has inspired much attention on the renewable clean hydrogen energy. Thus, the hydrogen storage materials are very vital for the hydrogen application and will be screened by the high-throughput computational screening procedure in this paper. Generally, metal-modified carbon (boron, nitrogen) nanomaterials can exhibit excellent hydrogen storage capacities. An effective procedure is designed to screen the potential metal decorated carbon (boron, nitrogen) hydrogen storage materials from the Materials Project database, which can be proved to be easily realized and reliable. Totally six ideal structures are obtained for hydrogen storage by considering the thermodynamic stability, the metal decorating, the theoretical hydrogen gravimetric density larger than 5.5 wt%, the PBE band gap smaller than 1.0 eV, and the two-dimensional structure restriction. Furthermore, the binding energy of the metal atom to the screened 2D materials, the average adsorption energy per H2 adsorbed by the metal, the density of states, the difference charge densities are calculated by the density functional method. We believe that our screening procedure can effectively and accurately search for hydrogen storage materials, which should be the theoretical basis for experimental researches.