Theoretical investigation of Ti2B monolayer as powerful anode material for Li/Na batteries with high storage capacity
Theoretical investigation of Ti2B monolayer as powerful anode material for Li/Na batteries with high storage capacity
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DOI：
10.1016/j.apsusc.2020.148048
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发表时间：
2021-02
影响因子：
6.7
通讯作者：
Shao-Fei Wang;Bao Wang;T. Bo;Jun-rong Zhang;Fangwei Wang
中科院分区：
文献类型：
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作者：
Shao-Fei Wang;Bao Wang;T. Bo;Jun-rong Zhang;Fangwei Wang
通过第一性原理计算对Ti2B单层膜进行了理论分析，发现Ti2B单层膜是锂离子电池(LiBS)和钠离子电池(SIB)电极材料的候选材料之一。与其他材料相比，Ti2B单分子膜具有较高的容量(503.1 mA h g−1)和较低的扩散势垒(17.2~2 3.5 MeV)。在离子插入/收回过程中，几乎看不见的体积变化显示出极高的结构稳定性，而费米能级附近丰富的电子则显示出稳定的金属特性。在铁磁性的基态下，揭示了磁效应对材料的热稳定性、电荷转移、离子扩散、工作电压和存储容量的影响。
Based on the theoretic analysis of Ti2B monolayer by first-principles calculations, we find that the Ti2B monolayer is one of the promising candidates for lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) electrode materials. In comparison with other materials, Ti2B monolayer exhibits relatively high capacity (503.1 mA h g−1) and low diffusion barriers (17.2–23.5 meV). During the ion insertion/retraction, extremely high structure stability is indicated by the nearly invisible volumetric variation, and steady metallic character is manifested by the abundant electrons near the Fermi level. In the ground state of ferromagnetism, the magnetic effects are revealed on the thermal stability, charge transfer, ions diffusion, operating voltage and storage capacity.