Abstract:

First-principle calculations have become a valuable tool in the study and exploration of new energy hydrogen storage materials. In this paper, novel results and important progresses on the first-principle calculations of hydrogen storage materials are introduced. The application of first-principle calculations in hydrogen storage materials can be summarized as follows:1)studying the hydrogen storage properties of nanostructures, 2)clarifying the role of dopants and defects in the hydrogen storage materials, 3)elucidating the hydrogen storage mechanisms, 4)determining the structure of hydrogen storage materials and predicting new materials. The perspective of using first-principle calculations is proposed for future material innovation in the field of hydrogen storage.

Key words: new energy, hydrogen storage materials, First-principles calculations