氢能以其资源丰富和环境友好性成为未来最具发展潜力的能源。储氢技术是氢能应用中的关键问题。随着计算材料学的发展,利用密度泛函和量子力学第一性原理研究已知材料储氢性能和寻找潜在的新型优良储氢载体已成为当前研究储氢材料的有效方法。本文综述了近年来金属-碳基储氢材料中的金属修饰碳纳米管、C60材料和过渡金属-乙烯复合物的理论计算与实验研究进展,并对该领域未来的研究工作进行了展望。 Hydrogen, with its abundant resources and environment-friendly, has become the most promising energy source in the future. Hydrogen storage technology is a key issue in hydrogen applications. With the development of computational materials science, it has become an effective method to study hydrogen storage materials by using density functional theory and first-principles of quantum mechanics to study hydrogen storage properties of materials and to search for potential novel good hydrogen storage carriers. In this paper, the progress in theoretical calculations and experimental studies of metal-modified carbon nanotubes, C60 materials and transition metal-ethylene composites in metal-carbon based hydrogen storage materials are reviewed in this paper. The future research work in this area is also reviewed.