氢化钾晶体结构与储氢性能的理论计算
Crystal Structure and Hydrogen Storage Properties of Kalium Hydride from Theoretical Calculations
DOI: 10.12677/JAPC.2018.73018, PDF,    科研立项经费支持
作者: 林光会, 赵 倩, 刘 芸, 雷洁红*：西华师范大学物理与空间科学学院，四川 南充
关键词: 密度泛函理论；晶体结构；储氢性能；氢化钾；Density Functional Theory； Crystal Structure； Hydrogen Storage Properties； Kalium Hydride
摘要: 运用平面波赝势结合广义梯度近似的密度泛函理论方法计算了氢化钾同位素化合物(KHxD1−x, KHxT1−x, KDxT1−x; x = 0, 0.25, 0.5, 0.75, 1.0)的物理性质，包括晶格常数、密度及H(D)T的密度。计算结果显示KH(D,T)的晶格常数和密度与实验值非常接近；随着x值增加，晶格常数几乎没有发生变化，而密度减小。KD0.25T0.75中DT密度的计算值大约为0.13 g/cm3，表现出了良好的储氢性能。
Abstract: The physical properties of potassium hydride isotope compounds (KHxD1−x, KHxT1−x, KDxT1−x; x = 0, 0.25, 0.5, 0.75, 1.0) were calculated by the density functional theory method using plane wave pseudopotential combined with generalized gradient approximation, including lattice constant, density, and density of H(D)T. The calculation results show that the lattice constant and density of KH(D,T) are very close to the experimental values; as the value of x increases, the lattice constant hardly changes and the density decreases. The calculated DT density in KD0.25T0.75 is about 0.13 g/cm3, which shows good hydrogen storage performance.
文章引用：林光会, 赵倩, 刘芸, 雷洁红. 氢化钾晶体结构与储氢性能的理论计算[J]. 物理化学进展, 2018, 7(3): 147-151. https://doi.org/10.12677/JAPC.2018.73018

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