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Updated: Apr 13, 2026
Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
Exploring the capability of tetra-penta-octagonal (TPO) graphene as anode material for sodium storage via DFT and
Nafis Ahmad1, Anjan Kumar2, Munther Kadheem3
1Department of Physics, College of Science, King Khalid University, Abha, 61413, Saudi Arabia.
Abstract:
Batterie energy storage systems (BESSs) have a critical role in today's human society. Sodium-ion batteries (SIBs) have been introduced as potential BESSs for human demands. Herein, we probed the sodium storage characteristics of tetra-penta-octagonal (TPO) graphene for SIBs using DFT and Ab Initio Molecular Dynamics (AIMD) methods. The projected density of states (PDOS) profiles indicate a non-covalent interaction between sodium and host that is critical for reversible adsorption of sodium. Climbing image (CI-NEB) calculation reveals a low diffusion energy barrier of 0.037-0.058 eV, suggesting efficient sodium ion mobility for fast charge technology. Theoretical calculations predict a high capacity of 781 mAh/gr which is higher than many other 2D materials. An average open-circuit voltage (OCV) of 0.98 V shows that this structure works within the appropriate operating voltage range of SIBs. AIMD calculations illustrated that the fully adsorbed structure remains stable at 300 K.
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