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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Charge density measurement in MgH_2 by synchrotron X-ray diffraction
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Charge density measurement in MgH_2 by synchrotron X-ray diffraction

机译：通过同步加速器X射线衍射测量MgH_2中的电荷密度

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Magnesium and its alloys are considered one of the most promising materials for reversible hydrogen storage. However, their high thermodynamic stability is unfavorable for dehydrogenation processes. In order to improve their properties, understanding of the bonding nature of Mg and H is essential. In this study, we reveal the precise experimental charge density distribution in MgH_2. X-ray powder diffraction data were obtained using the synchrotron radiation. The charge density distribution was calculated by the MEM (maximum entropy method)/Rietveld analysis. At room temperature, the charge density distribution around mg is spherical, whereas the lower charge density distribution around H is non-spherical and slightly spread in the direction of the nearest neighbor Mg and H atoms. The number of electrons within the sphere around the Mg and the H atoms were estimated from the obtained distribution. As the result, Mg is almost fully ionized as Mg~(2+), whereas hydrogen is very weakly ionized. The ionic charge of hydrogen is lower than the theoretical value.
机译：镁及其合金被认为是可逆储氢最有前途的材料之一。但是，它们的高热力学稳定性不利于脱氢过程。为了改善它们的性能，必须了解Mg和H的键合性质。在这项研究中，我们揭示了MgH_2中精确的实验电荷密度分布。使用同步加速器辐射获得X射线粉末衍射数据。通过MEM（最大熵方法）/ Rietveld分析计算电荷密度分布。在室温下，mg附近的电荷密度分布为球形，而H周围的较低电荷密度分布为非球形，并在最近的Mg和H原子方向上稍微扩展。根据所获得的分布来估计Mg和H原子周围的球体内的电子数。结果，Mg几乎被完全电离为Mg〜（2+），而氢被非常弱地电离。氢的离子电荷低于理论值。

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