| Boron-doped-C68-Graphyne as a Potential Anode for Sodium-Ion Batteries |
| کد مقاله : 1143-ICOC |
| نویسندگان |
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متین پسندیده *1، عادل رییسی2 1دانشجوی دانشگاه کاشان 2استاد تمام دانشگاه کاشان |
| چکیده مقاله |
| In this work, a Boron-doped-C68-Graphyne unit cell was thoroughly investigated as a prospective anode material for sodium-ion batteries (SIBs) using first-principles calculations based on the DFT-D2 method within the Materials Studio environment. The structural optimization confirms that boron incorporation does not compromise the integrity of the carbon framework, while inducing slight distortions that favor sodium adsorption at specific sites. Electronic structure analysis reveals a notable reduction in the band gap and an increase in electronic conductivity compared to the pristine carbon unit cell, suggesting improved charge transfer characteristics during battery operation. Various sodium adsorption configurations were examined, and the corresponding adsorption energies indicate strong interaction between sodium ions and boron-decorated sites, facilitating stable intercalation. The average open-circuit voltage (OCV) of the system was calculated to be approximately 0.82 V, implying suitable potential for practical applications. The theoretical specific capacity was estimated as 1218 mAh/g, highlighting a significant improvement over the undoped carbon unit cell. Furthermore, ion diffusion barriers were computed, revealing a migration energy of 0.09 eV for sodium ions, which suggests efficient ion transport and fast charging/discharging kinetics. These findings indicate that boron functionalization not only tunes the electronic properties but also enhances sodium accommodation and diffusion, resulting in a synergistic improvement of overall battery performance[1]. In addition, the effect of boron concentration and distribution on adsorption behavior and electronic characteristics was analyzed, demonstrating that strategic placement of boron atoms can further optimize storage capacity and reduce diffusion resistance. Overall, this study provides comprehensive insights into the design of boron-decorated carbon frameworks as high-performance anode materials, offering a promising pathway for the development of next-generation sodium-ion batteries with improved energy density, rate capability, and cycling stability. |
| کلیدواژه ها |
| sodium- ion battery, Specific capacity, Diffusion barrier, DFT, C68-Graphyne |
| وضعیت: پذیرفته شده |