Ab initio study of MgH_2 formation

Nikola Novakovic; Ljiljana Matovic; Jasmina Grbovic Novakovic; Miodrag Manasijevic; Nenad Ivanovic

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Ab initio study of MgH_2 formation

机译：从头算研究MgH_2的形成

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Even if there is considerable literature dealing with structure and properties of MgH_2 compound there are still some uncertain details about nature of bonding governing its formation and decomposition. In order to better understand the processes essential for absorption and desorption of MgH_2, ab initio DFT based calculations of rutile MgH_2 compound, elemental hcp-Mg, and three different hypothetical hcp-Mg-derived hydrides are performed. Our findings show that all structures are unstable, and that MgH (Wurtzite) is a closest possible candidate for intermediate phase between the hcp-Mg and MgH_2 at 1:1 stoichiometry. An alternative hydration pathway is suggested, including promotion of hcp-Mg to bcc-Mg and consecutive transformation to rutile MgH_2 by means of hydrogen incorporation into Mg matrix. Rutile MgH_2 calculations with various hydrogen vacancies concentration are performed. Calculation shows that at high hydrogen concentration close to 1:2, stable substoichiometric hydride is possible. Calculation also shows that high vacancy (low hydrogen) concentration favors bcc-Mg_2H over rutile Mg_2H structure.

机译：即使有大量有关MgH_2化合物的结构和性质的文献，关于控制其形成和分解的键的性质仍然存在一些不确定的细节。为了更好地理解MgH_2的吸收和解吸必不可少的过程，从头开始基于DFT的金红石型MgH_2化合物，元素hcp-Mg和三种不同的假设hcp-Mg衍生的氢化物的计算得以进行。我们的发现表明，所有结构都是不稳定的，并且MgH（纤锌矿）是化学计量比为1：1的hcp-Mg和MgH_2之间中间相的最可能的候选者。提出了另一种水合途径，包括将hcp-Mg提升为bcc-Mg，以及通过将氢掺入Mg基质而连续转化为金红石MgH_2。进行了具有各种氢空位浓度的金红石型MgH_2的计算。计算表明，在接近1：2的高氢浓度下，稳定的亚化学计量氢化物是可能的。计算还表明，高空位（低氢）浓度比金红石型Mg_2H结构更有利于bcc-Mg_2H。

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来源
《Materials Science and Engineering》 |2009年第3期|235-238|共4页
作者
Nikola Novakovic; Ljiljana Matovic; Jasmina Grbovic Novakovic; Miodrag Manasijevic; Nenad Ivanovic;
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作者单位

Laboratory for Nuclear and Plasma Physics. VINCA Institute of Nuclear Sciences, P.O. Box 522, 11000 Belgrade. Serbia;

Laboratory for Material Sciences. VINCA Institute of Nuclear Sciences. P.O. Box 522. 11000 Belgrade. Serbia;

Laboratory for Material Sciences. VINCA Institute of Nuclear Sciences. P.O. Box 522. 11000 Belgrade. Serbia;

Laboratory for Nuclear and Plasma Physics. VINCA Institute of Nuclear Sciences, P.O. Box 522, 11000 Belgrade. Serbia;

Laboratory for Nuclear and Plasma Physics. VINCA Institute of Nuclear Sciences, P.O. Box 522, 11000 Belgrade. Serbia;

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正文语种 eng
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hydrogen storage; magnesium hydride; substoichiometric hydrides; Ab initio; DFT calculations;

机译：储氢氢化镁亚化学计量的氢化物;从头算起;DFT计算;

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Ab initio study of MgH_2 formation

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