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Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode

机译:双过渡金属MoWC单层作为锂离子电池负极的超低扩散势垒

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摘要

The electrochemical performance of double transition metal MoWC MXene has been examined by employing first principles approach for its popular usage as an efficient anode material in Li-ion batteries. The thermodynamic stability is determined using ab-initio molecular dynamics, geometry optimization and phonon dispersion calculations. The electronic structural calculations reveal that the MoWC monolayer exhibits high electronic conduction. Further, the low diffusion barrier of 0.040 eV on W-layer side and 0.029 eV on Mo-layer side of MoWC monolayer have been observed in present study. Moreover, the charge storage capacity of 670 mAh g(-1) is predicted for the respective material, which indicates its better electrochemical performance as compared to their single metal carbides Mo2C and W2C MXenes. Also, the low average working voltage ( similar to 0.44 V) of MoWC MXene suggests its application as a potential candidate for anode material in Li-ion batteries. GRAPHICS .
机译:双过渡金属MoWC MXene的电化学性能已经通过采用第一性原理方法进行了研究,以广泛用作锂离子电池中的高效阳极材料。热力学稳定性是通过从头开始分子动力学、几何优化和声子色散计算确定的。电子结构计算表明,MoWC单层具有较高的电子导电性。此外,本研究还观察到MoWC单层W层侧的低扩散势垒为0.040 eV,Mo层侧的扩散势垒为0.029 eV。此外,预测每种材料的电荷存储容量为 670 mAh g(-1),这表明与它们的单一金属碳化物 Mo2C 和 W2C MXenes 相比,其电化学性能更好。此外,MoWC MXene的低平均工作电压(类似于0.44 V)表明其作为锂离子电池阳极材料的潜在候选者。[图形] .

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