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利用高灵敏度中子粉末衍射对新型储氢材料Li2NH,LiNH2,Li4BN3H10和BH3NH3的晶体结构进行了研究。通过对中子衍射数据的拟合分析得到了材料的晶格参数,原子占位和键长等数据。研究发现测量的氢原子占位结果与X-光衍射测量的结果有明显差别。结果表明储氢材料的氢释放温度与材料中的N-H或B-H键的键长成对应关系。通过将不同的储氢材料,例如LiBH4和LiNH2,进行复合改变材料中N-H和B-H氢键的强度,可以合成新的材料,有望达到储氢的目标。
The crystal structures of novel hydrogen storage materials Li2NH, LiNH2, Li4BN3H10 and BH3NH3 were studied by high sensitivity neutron powder diffraction. The data of lattice parameter, atom occupancy and bond length of the material were obtained through the fitting analysis of the neutron diffraction data. The study found that the measured hydrogen atom occupancy results are significantly different from the results of X-ray diffraction measurements. The results indicate that the hydrogen release temperature of the hydrogen storage material corresponds to the bond length of the N-H or B-H bond in the material. By combining different hydrogen storage materials, such as LiBH4 and LiNH2, to modify the strength of N-H and B-H hydrogen bonds in the material, new materials can be synthesized and the goal of hydrogen storage is expected.