2025/05/07 by Nicolas F. Martins, José A.S. Laranjeira, Martins, Nicolas F. +8 · 2 citations
Engineering · Materials Science · #00-XX #Advanced Battery Materials and Technologies #Advancements in Battery Materials #FOS: Physical sciences #Graphene research and applications #I.6 #J.2 #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
paper · pdf · doi:10.48550/arxiv.2505.04804
openalex publication_date 2025/05/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report the application of HOP-graphene (a 5-6-8-membered 2D carbon framework) as a high-performance anode material for LIBs and SIBs using density functional theory simulations. Diffusion studies reveal low energy barriers of 0.70 eV for Li and 0.39 eV for Na, indicating superior mobility at room temperature compared to other carbon allotropes, like graphite. Full lithiation and sodiation accommodate 24 Li and 22 Na atoms, respectively, delivering outstanding theoretical capacities of 1338 mAh/g (Li) and 1227 mAh/g (Na). Bader charge analysis and charge density difference maps confirm substantial electron transfer from the alkali metals to the substrate. Average open-circuit voltages of 0.42 V (Li) and 0.33 V (Na) suggest favorable electrochemical performance. HOP-graphene also demonstrates excellent mechanical strength. These findings position HOP-graphene as a promising candidate for next-generation LIB and SIB anodes.