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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Mechanism of Thermodynamic Destabilization and Fast Desorption Kinetics in a Mechanically Alloyed MgH2-In Composite
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Mechanism of Thermodynamic Destabilization and Fast Desorption Kinetics in a Mechanically Alloyed MgH2-In Composite

机译：机械合金化MGH2 - 在复合材料中热力稳定和快速解吸动力学的机制

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摘要

Improving desorption kinetics and achieving thermodynamic destabilization of MgH2 is of great importance for its practical applications. In the present study, a MgH2-In composite was synthesized through high-energy ball milling of MgH2 and In, and microstructures; hydrogen ab/desorption properties of the composite were carefully investigated with respect to the identically processed pure MgH2. The thermodynamic destabilization of MgH2 was achieved through reversible phase transformation of Mg(In) solid solution due to the partial solubility of In in Mg lattice (11 atom %), which resulted in lower enthalpy values and reduced desorption temperatures. X-ray diffraction peak analysis revealed the presence of internal stress/strain fields caused by the lattice mismatch between Mg and indium, which could play an important role in improving the desorption properties of the composite. Hydrogen evolution of the MgH2-In composite was directly observed via an in situ highresolution transmission electron microscope (TEM), which shows the "hydrogen pump" effect of a Mg3In phase which is stable only under a hydrogen environment. The formation mechanism of the Mg3In phase and its role as "hydrogen pump" in the improvements of desorption kinetics are thoroughly discussed based on the TEM observations and density functional theory (DFT) calculations.
机译：提高解吸动力学，实现的MgH 2的热力学不稳定是其实际应用具有重要意义。在本研究中，MgH 2的-在复合材料通过的MgH 2和In，和微结构的高能球磨合成;该复合材料的氢AB /解吸特性相对于进行了认真的调查到相同处理纯MgH 2的。 MgH 2的热力学不稳定通过镁（In）的固溶体的可逆相变，由于在在Mg晶格（11原子％）的部分溶解性，这导致较低的焓值和降低的解吸温度下实现的。 X射线衍射峰分析表明引起Mg和铟之间的晶格失配，这可能对提高复合材料的性能解吸发挥重要作用，内部应力/应变场的存在。所述的析氢的MgH 2-在复合经由被直接观察到的原位高分辨率透射电子显微镜（TEM），其示出了Mg3In相的“氢泵”效应，其是唯一的氢环境下是稳定的。的Mg3In相位以及它作为在解吸动力学的改进“氢泵”的作用的形成机理进行详细讨论基于该TEM观察和密度泛函理论（DFT）计算。

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