Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer
Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer
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DOI：
10.1021/ja308463r
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发表时间：
2012-10-10
影响因子：
15
通讯作者：
Shen, Panwen
中科院分区：
文献类型：
--
作者：
Tang, Qing;Zhou, Zhen;Shen, Panwen
进行了密度函数理论（DFT）计算，以研究TI3C2的电子特性和LI存储能力，一种代表性MXENE（M表示过渡金属，X是C或/和N）材料，以及其氟化和羟基化衍生物。 TI3C2单层充当磁性金属，而其稳定构象中其衍生的Ti3c2f2和Ti3c2（OH）（2）是具有小带隙的半导体。 LI吸附与基于TI3C2的宿主形成了强烈的库仑相互作用，但很好地保留了其结构完整性。裸露的TI3C2单层具有较低的LI扩散障碍和高LI储存能力（最多可达TI3C2LI2 StoChiiementry）。 F和OH的表面功能化li传输并降低LI存储能力，应在实验中避免。卓越的特性，包括良好的电子电导率，快速LI扩散，低工作电压和高理论LI存储容量，使Ti3c2 Mxene成为Li i Ion电池的有希望的阳极材料。
Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of Ti3C2, one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The Ti3C2 monolayer acts as a magnetic metal, while its derived Ti3C2F2 and Ti3C2(OH)(2) in their stable conformations are semiconductors with small band gaps. Li adsorption forms a strong Coulomb interaction with Ti3C2-based hosts but well preserves its structural integrity. The bare Ti3C2 monolayer exhibits a low barrier for Li diffusion and high Li storage capacity (up to Ti3C2Li2 stoichiometry). The surface functionalization of F and OH blocks Li transport and decreases Li storage capacity, which should be avoided in experiments. The exceptional properties, including good electronic conductivity, fast Li diffusion, low operating voltage, and high theoretical Li storage capacity, make Ti3C2 MXene a promising anode material for Li ion batteries.