储氢材料第一性原理计算的研究进展

Progress of First-principles Calculations on Hydrogen Storage Materials

综述了第一性原理计算在储氢材料研究中取得的成果和最新的进展。第一性原理计算在储氢材料研究中的应用主要有以下4个方面:1)研究纳米结构的储氢性能;2)研究储氢材料中掺杂和缺陷的作用及对储氢性能的影响;3)研究储氢机理;4)确定氢化物的几何结构以及预测新型储氢材料。同时展望了第一性原理计算在储氢领域中的应用前景。

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 nano-structures,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.