Exploring the potential of graphene oxide frameworks as anode materials for Na-ion batteries applications: a density functional theory study

• Published in: Applied physics. A, Materials science & processing Vol. 130; no. 5
• Main Authors: Peymanirad, F., Majidi, R., Vishkayi, S. Izadi, Soleimani, H. Rahimpour
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-05-2024; Springer Nature B.V
• Subjects: Adsorption; Anodes; Characterization and Evaluation of Materials; Condensed Matter Physics; Density functional theory; Dynamic stability; Dynamic structural analysis; Electrode materials; Energy storage; Graphene; Ion diffusion; Machines; Manufacturing; Mathematical analysis; Molecular dynamics; Nanotechnology; Open circuit voltage; Optical and Electronic Materials; Physics; Physics and Astronomy; Processes; Rechargeable batteries; Sodium; Sodium-ion batteries; Storage capacity; Structural stability; Surfaces and Interfaces; Thermal stability; Thin Films; Anode material; 1,4-Phenyldiboronic acid; Theoretical storage capacity; Density functional theory; Graphene oxide frameworks; Na-ion battery
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s00339-024-07469-9

This study explores the potential applications of graphene oxide frameworks (GOFs) in Na-ion batteries using density functional theory calculations. The GOF's graphene layers are linked by benzenediboronic acid pillars. Ab-initio molecular dynamics simulations demonstrate the thermal stability of the structures. The study calculates adsorption and barrier energy, storage capacity, and open-circuit voltage. The results predict the high mobility of Na in GOF due to the low energy barrier. The layered structure of GOF enables the intercalation of Na-ions. GOF has a Na storage capacity of 947 mAh/g in the form of Na
21
C
36
, which is higher than the reported values for graphite and some other two-dimensional carbon-based materials. The transition from semiconductor to metal, which is an essential condition for the diffusion of ions within the anode material, occurs after Na adsorption. Therefore, GOFs are a promising anode material with high efficiency for Na-ion batteries.