Ab initio study of graphene-like monolayer molybdenum disulfide as a promising anode material for rechargeable sodium ion batteries

Su Jingcang; Pei Yong; Yang Zhenhua; Wang Xianyou

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Ab initio study of graphene-like monolayer molybdenum disulfide as a promising anode material for rechargeable sodium ion batteries

机译：石墨烯状单层二硫化钼作为可充电钠离子电池阳极材料的从头算研究

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Using first-principles study based on density functional theory (DFT), the adsorption sites, diffusion kinetics, theoretical capacity and average voltage of Na atoms in graphene-like monolayer MoS2 are systematically investigated in comparison with bulk MoS2. It is found that for the graphene-like monolayer MoS2, a maximum theoretical capacity of 335 mA h g(-1) could be achieved by double-side Na adsorption. Upon sodiation process, the graphene-like monolayer MoS2 can maintain a low voltage platform at about 1.0 V. A Na diffusion pathway on the graphene-like monolayer MoS2 is identified as from two adjacent T-sites passing through the nearest-neighbor H site in a zigzag manner. The activation barrier of this process is only 0.11 eV, a considerable decrease compared to that of the bulk MoS2 interlayer migration (0.70 eV), which indicates that Na can diffuse faster in the graphene-like monolayer MoS2 than in bulk MoS2. The present results suggest that the graphene-like monolayer MoS2 can provide excellent battery performance as the anode material of a sodium ion battery.

机译：利用基于密度泛函理论（DFT）的第一性原理研究，系统地研究了石墨烯样单层MoS2中的Na原子的吸附位点，扩散动力学，理论容量和平均电压，并与本体MoS2进行了比较。发现对于类石墨烯单层MoS2，通过双面Na吸附可以实现335 mA h g（-1）的最大理论容量。进行皂化处理后，石墨烯样单层MoS2可以维持约1.0 V的低压平台。在石墨烯样单层MoS2上的Na扩散途径被确定为来自两个相邻的T部位，它们通过附近的最邻近的H部位。之字形的方式。此过程的激活势垒仅为0.11 eV，与块状MoS2的层间迁移（0.70 eV）相比大大降低，这表明Na在石墨烯样单层MoS2中的扩散速度要比块状MoS2快。本结果表明，石墨烯状单层MoS 2作为钠离子电池的负极材料可提供优异的电池性能。

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《RSC Advances》 |2014年第81期|共6页
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Su Jingcang; Pei Yong; Yang Zhenhua; Wang Xianyou;
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1. Ab initio study of graphene-like monolayer molybdenum disulfide as a promising anode material for rechargeable sodium ion batteries [J] . Su Jingcang, Pei Yong, Yang Zhenhua, RSC Advances . 2014,第81期

机译：石墨烯状单层二硫化钼作为可充电钠离子电池阳极材料的从头算研究
2. Ab initio investigations of orthogonal ScC2 and ScN2 monolayers as promising anode materials for sodium-ion batteries [J] . Huang He, Wu Hong-Hui, Chi Cheng, Journal of Materials Chemistry, A. Materials for energy and sustainability . 2019,第15期

机译：正交SCC2和SCN2单层对钠离子电池的承诺阳极材料的AB初始调查
3. Ab initio study of sodium diffusion and adsorption on boron-doped graphyne as promising anode material in sodium-ion batteries [J] . Nasrollahpour Mokhtar, Vafaee Mohsen, Hosseini Mohammad Reza, Physical chemistry chemical physics: PCCP . 2018,第47期

机译：AB Initio在硼掺杂石墨内的扩散和吸附作为钠离子电池的承诺阳极材料研究
4. FACILE SYNTHESIS OF α-Fe_2O_3 NANORODS DERIVED FROM α-FeOOH NANORODS AND ITS APPLICATION AS ANODE MATERIALS FOR RECHARGEABLE SODIUM-ION BATTERIES [C] . Shubo Wang, Wei Wang, Liwen Hu, TMS 2014 143rd annual meeting amp; exhibition : Annual meeting supplemental proceedings . 2014

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5. Nuclear Magnetic Resonance Studies on Lithium and Sodium Electrode Materials for Rechargeable Batteries. [D] . Nosach, Tetiana. 2014

机译：可充电电池锂和钠电极材料的核磁共振研究。
6. Si doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study [O] . A. Rajkamal, E. Mathan Kumar, V. Kathirvel, -1

机译：从头算研究Si掺杂的T6碳结构作为锂离子电池的负极材料
7. Earth-Abundant SiX (X=S and Se) Monolayers as Promising Anode Materials for Lithium Ion Batteries, a First-Principles Study [O] . Shijie Tan 2018

机译：六（x = s和se）单层作为锂离子电池的承诺阳极材料，是一项第一原理研究

Ab initio study of graphene-like monolayer molybdenum disulfide as a promising anode material for rechargeable sodium ion batteries

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