中文摘要：

实质的努力被作了与高精力 / 力量密度寻找 Na 离子电池的电极材料。浸透 S 的之字形瞬间 ₂ nanoribbons 的申请(瞬间 ₂ NR ) 为 Na 离子，电池通过密度功能理论(DFT ) 被探索了。理论最大的特定的能力经由双方面和特殊的边吸附模式到达 386.4 mAhg ¹ 。电子结构表明那在那里存在在 Na 和瞬间 ₂ NR。瞬间 ₂ NR (0.17 eV ) 比的低得多体积瞬间 ₂(1.15 eV ) ，显示优秀散开动力学。另外，在瞬间 ₂ NR 起一个关键作用。第一，瞬间边是一半由 S 浸透了，它帮助稳定瞬间 ₂ NR 以及提议为 Na 的更多的置闰地点。在另一方面， Na 在瞬间 ₂ NR。我们的计算结果显示出那浸透 S 的瞬间 ₂ NR 与高效为 Na 离子电池作为电极材料展出一个大潜力。

英文摘要：

Substantial effort has been made to search for electrode materials of Na-ion batteries with high energy/power density. The application of S-saturated zigzag MoS2 nanoribbons （MoSzNRs） for Na-ion batteries has been explored through density function theory （DFT）. The theoretical maximum specific capacity reaches 386.4 mAh,g t via dou- ble-side and special edge adsorption mode. The electronic structure reveals that there exists charge transfer between Na and MoS2NRs. The diffusion barrier on MoS2NRs （0.17 eV） is much lower than that of bulk MoS2 （1.15 eV）, indicating an excellent diffusion kinetics, in addition, the S-edge in MoS2NRs plays a key role. Firstly, the Mo edge was half saturated by S, which helps to stabilize the MoS2NRs as well as offer more intercalation sites for Na. On the other hand, Na migrates much faster on the S edge route in MoS2NRs. Our computational results show that S-saturated MoSzNRs exhibit a great potential as electrode materials for Na-ion batteries with high performance.