高容量储氢材料MgH2的纳米化与催化掺杂协同改性研究

MgH2是高容量储氢材料的研究热点之一，目前尚存在热力学稳定性较高和吸放氢动力学缓慢等不足。针对以上不足，本项目依据前期对轻金属储氢材料进行催化掺杂、复合改性等研究基础，提出利用纳米化和非晶过渡金属（TM）催化掺杂协同改性来调控MgH2储氢体系的吸放氢热力学与动力学性能，着重就复合体系的微观结构、吸放氢性能和改性机理展开系统的研究。探索掌握非晶TM掺杂纳米MgH2复合材料的可控制备技术，查明纳米尺寸效应和非晶TM催化剂种类、粒径和掺杂量对复合体系吸放氢性能的影响规律，并结合第一性原理理论计算，揭示纳米化和非晶TM催化掺杂对MgH2体系热力学和动力学性能的协同改性机理。获取必要的基础数据及信息，为此类金属氢化物储氢材料的后续应用研究提供理论和实验依据。

MgH2 is one of the research hotspots for hydrogen storage materials due to its high capacity. However, the stable thermodynamics and sluggish kinetics hindered its practical applications. Based on our previous research, nano-modification and amorphous transition metal compounds(TM) doping are applied to synergistically regulate the de/rehydrogenation thermodynamics and kinetics of MgH2. A systematic investigation will be conducted on the microstructure transformations, de/rehydrogenation properties, and the mechanism of the synergistic effects for the system. The controllable synthesis technology, as well as the size effect and amorphous TM catalytic doping on the hydrogen absorption/desorption thermodynamics, kinetics and cycling properties of amorphous TM doped nano-MgH2 will be developed. Combining density functional theory (DFT) calculations with experimental results, a synergistic effect of nanomodification and amorphous TM doping will be explored. Furthermore, these studies will supply the experimental and theoretical basis data to provide important insights into metal hydrides with high storage capacity for the next generation hydrogen storage materials.