金属-碳基储氢材料计算与实验研究

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机制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。

Theoretical and Experimental Studies on Metal-Carbon-Based Materials for Hydrogen Storage

Hydrogen is the most promising energy carrier in future and hydrogen storage technology is the key problem for hydrogen application.With the development of computational materials science,density functional theory(DFT) and first principles quantum mechanical calculations have been effectively utilized to study the performance of existing hydrogen storage materials and explore new light hydrogen storage materials.The theoretical and experimental studies on metal-carbon-based hydrogen storage materials in rec...