First-principles study on impact of Mo doping on the formation enthalpy and electronic structure of Li2MgN2H2 material

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Minyan Yan, He Zhang, Changwei Gong, Mingang Zhang, Qianru Gao
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Abstract

The influence of Mo doping on the formation enthalpy and electronic structure of Li2MgN2H2 material, as well as the specific improvement mechanism of its hydrogen storage properties, were investigated by employing the first-principles calculation method. The calculation results exhibit that when Mo is doped into the Li2MgN2H2 material, it is more inclined to take up Mg lattice site at the 8c position. For the Li2MgN2H2 material, Mo doping can effectively reduce its formation enthalpy by ca. 91.16 kJ/mol, thus resulting in the reduction of its structural stability. Moreover, when the Li2MgN2H2 material is doped with Mo, its cell volume increases, and its band gap narrows obviously. Meanwhile, the strong force between Mo and N causes the bond strengths of N–H and Li–N to weaken significantly. The aforementioned factors are beneficial to the improvement of its hydrogen sorption kinetics. This work aims to provide theoretical guidance for further development of new efficient catalysts to promote the Li–Mg–N–H material's application.
掺杂钼对 Li2MgN2H2 材料形成焓和电子结构影响的第一性原理研究
通过第一性原理计算方法,研究了掺杂钼对 Li2MgN2H2 材料的形成焓和电子结构的影响,以及其储氢性能的具体改善机制。计算结果表明,当 Mo 掺杂到 Li2MgN2H2 材料中时,它更倾向于占据 8c 位置的 Mg 晶格位点。对于锂2MgN2H2 材料来说,掺杂钼能有效降低其形成焓约 91.16 kJ/mol,从而导致其结构稳定性降低。此外,掺杂 Mo 后,Li2MgN2H2 材料的电池体积增大,带隙明显变窄。同时,Mo 和 N 之间的强作用力导致 N-H 和 Li-N 的键强度明显减弱。上述因素有利于改善其吸氢动力学。这项工作旨在为进一步开发新型高效催化剂提供理论指导,以促进锂-镁-氮-氢材料的应用。
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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