On the viability of Mg extraction in MgMoN2: a combined experimental and theoretical approach,Physical Chemistry Chemical Physics

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On the viability of Mg extraction in MgMoN2: a combined experimental and theoretical approach
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-09-04 00:00:00 , DOI: 10.1039/c7cp04850e
R. Verrelli _{1,

2,

3} , M. E. Arroyo-de-Dompablo _{3,

4,

5,

6} , D. Tchitchekova _{1,

2,

3} , A. P. Black _{1,

2,

3} , C. Frontera _{1,

2,

3} , A. Fuertes _{1,

2,

3} , M. R. Palacin _{1,

2,

3}

Affiliation

Layered MgMoN₂ was prepared by solid state reaction at high temperature between Mo and Mg₃N₂ in N₂ which represents a simple synthetic pathway compared to the previously reported method that used NaN₃ as the nitrogen source. The crystal structure of MgMoN₂ was studied by synchrotron X-ray and neutron powder diffraction. The feasibility of oxidizing this compound and concomitantly extracting magnesium from the structure was assessed by both chemical and electrochemical approaches, using different protocols. The X-ray diffraction patterns of the oxidized samples do not exhibit any relevant difference with respect to that of the as prepared MgMoN₂ and no differences in the cell parameters are deduced from Rietveld refinements. No hints pointing at the presence of any amorphous phase are observed either. These results are rationalized through DFT calculated energy barriers for Mg²⁺ ion migration in MgMoN₂.

中文翻译：

关于MgMoN ₂中Mg提取的可行性：实验与理论结合的方法。

Mo和Mg ₃ N ₂在N _2中通过高温固相反应制备层状MgMoN ₂，与先前报道的使用NaN ₃作为氮源的方法相比，这是一种简单的合成途径。通过同步辐射X射线和中子粉末衍射研究了MgMoN ₂的晶体结构。通过化学方法和电化学方法，使用不同的方案评估了氧化该化合物并随之从结构中提取镁的可行性。氧化样品的X射线衍射图谱与所制备的MgMoN ₂的X射线衍射图谱没有任何相关差异Rietveld改进没有得出单元参数的差异。也没有观察到任何非晶相存在的提示。这些结果通过DFT计算得出的MgMoN _2中Mg ²⁺离子迁移的能垒得到了合理化。

更新日期：2017-09-25

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