轻质储氢材料的理论模拟研究进展

摘要

Recent development on theory study (or 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 thermodynamics 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.%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.