金属-氢系统的第一性原理计算研究进展

金属-氢系统的研究是材料领域中非常重要的一个研究方向，对其进行深入系统的研究对于解决氢脆问题、明确过渡金属催化氢机理、发展储氢材料及热氢处理技术都具有重要作用.为明确金属-氢相互作用的微观机理，本文综述了基于第一性原理的金属-氢系统的研究现状，阐述了氢对金属的晶体结构、电子结构、力学性质的影响及其氢在金属表面及内部的吸附、扩散行为, 指出了现有研究的局限性，并展望了未来第一性原理在金属-氢系统研究领域中的发展方向.
The research of Metal-Hydrogen system is important in the area of material. Deep and systematic research on it plays an important role in solving the problem of hydrogen embrittlement, clarifying the mechanism of transition metal catalyzed hydrogen, and promoting the development of hydrogen storage materials and thermo-hydrogen treatment. This paper aims to clear the microscopic mechanism of metal-hydrogen interaction. The current research status of Metal-Hydrogen system using first-principles was reviewed in this paper. The effect of hydrogen on metal′s crystal structure, electronic structure, and mechanical properties as well as the adsorption and diffusion properties of hydrogen were summarized. Finally, the limitations of existing research were found and the future development of first-principles calculation of metal-hydrogen system was prospected.