Lu Baichuan, Ru Ning, Duan Junyi, Li Zesheng, Qu Jifeng
Center for Advanced Measurement Science, National Institute of Metrology, Beijing 100029, China.
Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electro-Photonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China.
ACS Omega. 2023 Jun 6;8(24):21842-21852. doi: 10.1021/acsomega.3c01548. eCollection 2023 Jun 20.
Rubidium-ion batteries (RIBs) have received a lot of attention in the quantum field because of their fast release and reversible advantages as alkali sources. However, the anode material of RIBs still follows graphite, whose layer spacing can greatly restrict the diffusion and storage capability of Rb-ions, posing a significant barrier to RIB development. Herein, using first-principles calculations, the potential performance of three kinds of in-plane porous graphene with pore sizes of 5.88 Å (HG588), 10.39 Å (HG1039), and 14.20 Å (HG1420) as anode materials for RIBs was explored. The results indicate that HG1039 appears to be an appropriate anode material for RIBs. HG1039 has excellent thermodynamic stability and a volume expansion of <25% during charge and discharge. The theoretical capacity of HG1039 is up to 1810 mA h g, which is ∼5 times higher than that of the existing graphite-based lithium-ion batteries. Importantly, not only HG1039 enables the diffusion of Rb-ions at the three-dimensional level but also the electrode-electrolyte interface formed by HG1039 and Rb-β-AlO facilitates the arrangement and transfer of Rb-ions. In addition, HG1039 is metallic, and its outstanding ionic conductivity (diffusion energy barrier of only 0.04 eV) and electronic conductivity indicates superior rate capability. These characteristics make HG1039 an appealing anode material for RIBs.
铷离子电池（RIBs）因其作为碱源具有快速释放和可逆的优势，在量子领域受到了广泛关注。然而，RIBs的负极材料仍采用石墨，其层间距会极大地限制铷离子的扩散和存储能力，这对RIBs的发展构成了重大障碍。在此，利用第一性原理计算，探索了三种孔径分别为5.88 Å（HG588）、10.39 Å（HG1039）和14.20 Å（HG1420）的面内多孔石墨烯作为RIBs负极材料的潜在性能。结果表明，HG1039似乎是一种适用于RIBs的负极材料。HG1039具有优异的热力学稳定性，在充放电过程中的体积膨胀小于25%。HG1039的理论容量高达1810 mA h g，约为现有石墨基锂离子电池的5倍。重要的是，HG1039不仅能使铷离子在三维层面扩散，而且HG1039与Rb-β-AlO形成的电极-电解质界面有利于铷离子的排列和转移。此外，HG1039是金属性的，其出色的离子电导率（扩散能垒仅为0.04 eV）和电子电导率表明其具有优异的倍率性能。这些特性使HG1039成为一种有吸引力的RIBs负极材料。
