In-Plane Porous Graphene: A Promising Anode Material with High Ion Mobility and Energy Storage for Rubidium-Ion Batteries

Baichuan Lu; Ning Ru; Junyi Duan; Zesheng Li; Jifeng Qu

doi:10.1021/acsomega.3c01548

In-Plane Porous Graphene: A Promising Anode Material with High Ion Mobility and Energy Storage for Rubidium-Ion Batteries

ACS Omega. 2023 Jun 6;8(24):21842-21852. doi: 10.1021/acsomega.3c01548. eCollection 2023 Jun 20.

Authors

Baichuan Lu¹, Ning Ru¹, Junyi Duan¹, Zesheng Li², Jifeng Qu¹

Affiliations

¹ Center for Advanced Measurement Science, National Institute of Metrology, Beijing 100029, China.
² 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.

Abstract

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^-1, 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-Al₂O₃ 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.