Density functional theory prediction of Mg3N2 as a high-performance anode material for Li-ion batteries†,Physical Chemistry Chemical Physics

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Density functional theory prediction of Mg3N2 as a high-performance anode material for Li-ion batteries†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2019-02-27 00:00:00 , DOI: 10.1039/c8cp07398h
Lixin Xiong _{1,

2,

3,

4,

5} , Junping Hu _{5,

6,

7,

8} , Sicheng Yu _{1,

2,

3,

4,

5} , Musheng Wu _{1,

2,

3,

4,

5} , Bo Xu _{1,

2,

3,

4,

5} , Chuying Ouyang _{1,

2,

3,

4,

5}

Affiliation

Two dimensional (2D) materials have great potential for application in energy storage due to their unique structural characteristics. Here we propose for the first time a density functional theory study into the scientific feasibility of using g-Mg₃N₂, which is a novel graphene-like 2D material, as a high-capacity anode material for Li-ion batteries (LIBs). The favorable Li-adsorption geometries and the Li adsorption thermodynamics are explored in detail. It is found that monolayer g-Mg₃N₂ can be lithiated up to Li₇Mg₃N₂ that offers a super high theoretical capacity of 1858 mA h g⁻¹ and the average intercalation potential ranging from 0.2 to 0.7 V is suitable for anode applications. The metallic electronic structures of Li_xMg₃N₂, in combination with the low Li-ion diffusion energy barriers on the honeycomb structure, promote high electron and Li-ion conductivity to ensure fast charge/discharge cycling. The excellent structural stability of Mg₃N₂ is good for the cycling performance. These results predict that g-Mg₃N₂ can serve as a high-performance anode material for LIBs.

中文翻译：

Mg ₃ N ₂作为锂离子电池高性能负极材料的密度泛函理论预测†

二维（2D）材料由于其独特的结构特性而在储能方面具有巨大的潜力。在这里，我们首次提出了密度泛函理论研究，以研究使用g-Mg ₃ N ₂作为新型石墨烯类2D材料作为锂离子电池（LIB）的高容量阳极材料的科学可行性。。详细探讨了有利的锂吸附几何形状和锂吸附热力学。发现单层g-Mg ₃ N ₂可以被锂化为Li ₇ Mg ₃ N ₂，从而提供1858 mA hg ^-1的超高理论容量平均插入电位范围为0.2至0.7 V，适合阳极应用。Li _x Mg ₃ N ₂的金属电子结构与蜂窝结构上的低Li离子扩散能垒相结合，促进了高电子和Li离子电导率，从而确保了快速的充电/放电循环。Mg ₃ N ₂的优异的结构稳定性对于循环性能而言是良好的。这些结果表明，g-Mg ₃ N ₂可以用作LIB的高性能阳极材料。

更新日期：2019-02-27

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