近年来的研究工作主要集中在: ◆ 新颖的高性能的储氢材料的研发 采用NMR, Raman、FTIR，XRD，SEM，TG-MASS，GC，PCT等多种分析测试方法，对轻金属体系的储氢性能及反应机理进行系统的研究。分析球磨反应、组分变化、颗粒度、添加剂对反应产物的相组成、放氢性能及反应的可逆性的影响。通过以上方法，寻找和开发新颖的高性能储氢材料。 ◆ 基质隔离分子反应动力学研究 采用傅立叶变换红外光谱和同位素置换实验技术，结合量子化学理论计算研究新的活性物种，反应中间体和自由基的光谱、结构和成键特性，以及金属原子或金属氢化物与小分子反应机理和光化学反应动力学。在理论研究中采用分子动态学计算方法，模拟客体分子在低温基质的不同“笼结构”(cage structure)中出现的几率。 ◆ 分子的荧光光谱理论研究 运用量子化学ab initio HF和密度泛函理论B3LYP方法对有机配合物进行理论计算，在优化的几何构型基础上，用时间依赖密度泛函方法(TD-DFT)和单激发组态相互作用方法(CIS)计算它们的吸收光谱和发射光谱，在理论上深入探讨了电子跃迁与光谱性质之间的关系。探讨配合物荧光发射源的电子跃迁机理。据此机理来有效的调节配合物的发光波段。

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