Structure-mechanisms-performance relation of 3D carbon material for alkali metal-ion batteries

• Published in: Journal of energy storage 2024-11, Vol.101, p.113784, Article 113784
• Main Authors: Wu, Donghai, Wang, Shuaiwei
• Format: Article
• Language: English
• Subjects: 3D carbon material; Alkali metal-ion battery; Anode material; DFT; Storage mechanism
• ISSN: 2352-152X
• DOI: 10.1016/j.est.2024.113784

Alkali metal-ion batteries have attracted considerable attention as promising energy storage devices. However, the design of three-dimensional carbon materials for alkali metal-ion batteries remains a significant challenge. Inspired by the experimental synthesis of three-dimensional carbon honeycomb structures, this study introduces a novel carbon material exhibiting metallic properties, named Imm2-C16. Its structured arrangement and pore sizes contribute to higher theoretical capacity 1115.7 mAh/g for lithium-ion batteries, 836.8 mAh/g for sodium-ion batteries, and 488.1 mAh/g for potassium-ion batteries, lower diffusion barriers(0.11–0.22, 0.06–0.19, 0.02–0.06 eV for Li/Na/K-ion batteries) and open circuit voltages (0.36 V for lithium ions, 0.47 V for sodium ions, and 0.61 V), showcasing exceptional performance as a anode material for alkali metal-ion batteries. Additionally, a simple model is established to provide a threshold for the pore size of metal-ion batteries, which also provides a reliable basis for the design of three-dimensional carbon materials as alkali metal-ion batteries. This study not only presents a novel anode material design but also elucidates corresponding storage mechanisms, offering valuable insights for the advancement of the next generation of alkali metal-ion batteries. BRIEFS: Optimization of three-dimensional carbon materials for alkali metal-ion batteries and adsorption mechanisms. [Display omitted] •A universal 3D carbon-based material is proposed for metal-ion battery anodes.•The maximum storage capacity is 1115.7, 836.8, and 488.1 mA h/g for Li, Na, and K ion batteries.•The storage mechanisms of three-dimensional carbon-based material has been given for the first time.