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首页> 外文期刊>Nanoscale >The S-functionalized Ti3C2 Mxene as a high capacity electrode material for Na-ion batteries: a DFT study
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The S-functionalized Ti3C2 Mxene as a high capacity electrode material for Na-ion batteries: a DFT study

机译：的S-functionalized Ti3C2 Mxene高能力为Na-ion电池电极材料:DFT的研究

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摘要

MXenes are attracting much attention as electrode materials due to their excellent energy storage properties and electrical conductivity, and the energy storage capacities were found to strongly depend on the surface terminal groups. Here S-functionalized Ti3C2 as a representative MXene material is designed. Our density functional theory (DFT) calculations are performed to investigate the geometric and electronic properties, dynamic stability, and Na storage capability of Ti3C2, Ti3C2O2 and Ti3C2S2 systems. The Ti3C2S2 monolayer is proved to show metallic behavior and has a stable structure, and meanwhile it also exhibits a low diffusion barrier and high storage capacity (up to Ti3C2S2Na4 stoichiometry) for Na ion batteries (NIBs). The superior properties such as good electrical conductivity, fast charge-discharge rates, low open circuit voltage (OCV), and high theoretical Na storage capacity, make the Ti3C2S2 monolayer a promising anode material for NIBs compared to the Ti3C2O2 monolayer. More importantly, similar to the Ti3C2S2 monolayer, other MXenes with a high charge density difference and suitable lattice constant can be formed, and thus the energy storage properties are worth further study. This finding will be useful to the design of anode materials for NIBs.
机译：作为电极MXenes吸引了太多的关注由于其优秀的储能材料属性和导电性,能量储存能力被发现强烈取决于表面终端组。MXene S-functionalized Ti3C2作为代表材料设计。理论(DFT)计算执行探讨几何和电子属性、动态稳定性和Na存储能力Ti3C2, Ti3C2O2和Ti3C2S2系统。证明了Ti3C2S2单层金属行为和有一个稳定的结构,与此同时也表现出较低的扩散障碍和高存储容量(钠离子电池Ti3C2S2Na4化学计量学)(上司)。导电性、快速充放电低利率,开路电压(缴纳),和高理论Na存储容量,使Ti3C2S2单层nib的有前途的阳极材料相比Ti3C2O2单层。重要的是,类似于Ti3C2S2单层,其他MXenes高电荷密度差异和合适的晶格常数形成,因此能量存储属性值得进一步研究。有用的nib阳极材料的设计。

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