轻质储氢材料的理论模拟研究进展  

Development of Theory Study for Hydrogen Storage Materials Composed of Light Elements

作　　者：叶小球[1] 齐洪柱[2] 罗德礼[1,2] 郑振华[2] 桑革[1,2] 

机构地区：[1]表面物理与化学重点实验室,绵阳621907 [2]中国工程物理研究院,绵阳621900

出　　处：《材料导报》2012年第11期119-123,共5页Materials Reports

基　　金：国防重点实验室基金(902420110703)

摘　　要：综述了近期有关轻质储氢材料(以轻元素为基础组成的储氢材料)的理论模拟进展情况,包括对于这类材料的晶体结构预测、掺杂改性机理研究以及复合储氢体系的化学反应过程研究等。指出轻质储氢材料代表了一大类已开发的和尚未开发的储氢体系,通过基于第一性原理的理论计算可以快速地筛选出具有合适热力学性质的高容量储氢反应;认为新近发展的晶体结构预测方法将在新型轻质储氢材料的理论设计上发挥重要作用。Recent development on theory study for hydrogen storage materials composed of light elements are reviewed, such as crystal structure prediction, mechanism of improving hydrogen storage performance by doping catalysts and reaction mechanism of composite hydrogen storage systems. Hydrogen storage materials composed of light elements represent a number of potential hydrogen storage systems. First-principles calculations can be used to systematically screen these composite hydrogen storage systems to find materials with high capacity and favorable thermo- dynamics for reversible storage of hydrogen. Crystal structure prediction can play an increasing important role in the design and optimization of new hydrogen storage materials composed of light elements.

关 键 词：轻质储氢材料 第一性原理计算 结构预测 

分 类 号：O623.11[理学—有机化学]