Diboron-porphyrin monolayer: a cathode material for aluminum-ion batteries

• Published in: Applied physics. A, Materials science & processing Materials science & processing, 2023-08, Vol.129 (8), Article 536
• Main Authors: Majidi, Roya, Ayesh, Ahmad I.
• Format: Article
• Language: English
• Subjects: Adsorption; Aluminum; Aluminum-ion batteries; Applied physics; Cathodes; Characterization and Evaluation of Materials; Condensed Matter Physics; Density functional theory; Diffusion barriers; Diffusion rate; Electrical resistivity; Electrode materials; Graphene; Low voltage; Machines; Manufacturing; Materials science; Molecular dynamics; Monolayers; Nanotechnology; Optical and Electronic Materials; Physics; Physics and Astronomy; Porphyrins; Processes; Surfaces and Interfaces; Thermal stability; Thin Films
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s00339-023-06810-y

To examine the suitability of diboron porphyrin (DP) for aluminum-ion batteries (AIBs), the adsorption of AlCl 4 on DP monolayer is studied using the density functional theory (DFT) computations. The strength of AlCl 4 adsorption on DP is found comparable to graphene and slightly more than graphdiyne. The thermal stability of AlCl 4 molecules on DP sheets at temperatures as high as 500 K is verified by ab-initio molecular dynamics (AIMD) simulations. A theoretical capacity of 337 mAhg −1 is predicted for AIBs based on DP monolayer. The semiconducting properties of a DP single layer change to metallic after the adsorption of AlCl 4 . This indicates that AlCl 4 adsorption enhances the electrical conductivity of DP which is necessary for electrode material in AIBs. The low diffusion barrier with low voltage confirms the fast charging and discharging processes in the DP-based AIBs. Our results prove that a monolayer of DP can be a proper cathode material in AIBs.