Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries.
Monolayer H-MoS(2) with high ion mobility as a promising anode for rubidium (cesium)-ion batteries.
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DOI：
10.1039/d2na00001f
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发表时间：
2022-09-13
影响因子：
4.7
通讯作者：
中科院分区：
文献类型：
--
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二次离子电池依赖于具有高能量密度和出色倍率性能的二维（2D）电极材料。Rb和Cs离子电池（RIB和CIB）是新型电池。在此，使用第一性原理计算，H-MoS 2作为RIB和CIB中的2D电极候选物的潜在性能已经被研究。2D H-MoS 2上的M-top位具有最稳定的金属原子结合位，吸附Rb和Cs原子后，其费米能级上升到导带，表明发生了电子-金属跃迁。RIB和CIB的最大理论容量分别为372.05（与商业石墨基LIB相当）和223.23 mA h g−1，这是由于H-MoS 2对Rb和Cs离子的强吸附能力。值得注意的是，Rb和Cs在H-MoS 2上的扩散势垒分别为0.037和0.036 eV。这种低扩散势垒赋予基于MoS 2的RIB和CIB高速率能力。此外，H-MoS 2还具有开路电压合适、膨胀小、循环稳定性好、成本低、易于实验实现等特点。这些结果表明，基于MoS 2的RIB和CIB是具有巨大潜力的创新电池，并可能为储能和多学科交叉应用提供机会。基于MoS 2阳极的RIB和CIB是具有高理论容量和额定容量的创新电池。
Secondary ion batteries rely on two-dimensional (2D) electrode materials with high energy density and outstanding rate capability. Rb- and Cs-ion batteries (RIBs and CIBs) are late-model batteries. Herein, using first-principles calculations, the potential performance of H-MoS2 as a 2D electrode candidate in RIBs and CIBs has been investigated. The M-top site on 2D H-MoS2 possesses the most stable metal atom binding sites, and after adsorbing Rb and Cs atoms, its Fermi level goes up to the conduction band, indicating a semiconductor-to-metal transition. The maximal theoretical capacities of RIBs and CIBs are 372.05 (comparable to those of commercial graphite-based LIBs) and 223.23 mA h g−1, respectively, due to the strong adsorption capability of H-MoS2 for Rb and Cs ions. Noticeably, the diffusion barriers of Rb and Cs on H-MoS2 are 0.037 and 0.036 eV, respectively. Such a low diffusion barrier gives MoS2-based RIBs and CIBs high rate capability. In addition, H-MoS2 also has the characteristics of suitable open-circuit voltage, low expansion, good cycle stability, low cost, and easy experimental realization. These results indicate that MoS2-based RIBs and CIBs are innovative batteries with great potential, and may provide opportunities for cross-application of energy storage and multiple disciplines. MoS2-anode-based RIBs and CIBs are innovative batteries with high theoretical capacity and rate capacity.
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