| Nitrogen-doped-C68-Graphyne as a Potential Anode for Sodium-Ion Batteries |
| کد مقاله : 1141-ICOC |
| نویسندگان |
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متین پسندیده *1، عادل رییسی2 1دانشجوی دانشگاه کاشان 2استاد تمام دانشگاه کاشان |
| چکیده مقاله |
| In this study, a unit cell of C68-Graphyne (C68-GY) was investigated as a carbon-based framework for sodium-ion battery anodes. The main objective was to evaluate the effect of nitrogen doping on electronic properties, sodium adsorption behavior, and ionic migration on the surface. All first-principles calculations were performed using density functional theory with Grimme’s dispersion correction (DFT-D2) within the DMol³ module. The GGA-PBE functional and a DNP basis set were applied, and a 20 Å vacuum along the z-direction was introduced to eliminate interlayer interactions. Brillouin zone sampling was carried out with a 5×5×1 Monkhorst–Pack k-point grid. Nitrogen doping significantly enhanced electronic conductivity and reduced the bandgap, facilitating electron transfer during charge–discharge processes. Adsorption energies of sodium on different sites of the unit cell were calculated, showing stronger binding and more negative adsorption energies in the presence of nitrogen, indicating enhanced thermodynamic stability. The migration barrier of sodium along various surface paths was found to be 0.11 eV, indicating facile ionic diffusion. The theoretical storage capacity of the doped unit cell was estimated as 1109 mAh/g, while the average open-circuit voltage (OCV) ranged within 0.76 V, demonstrating both stable adsorption and a practical voltage window for battery operation[1]. Overall, nitrogen-doped C68-GY unit cells exhibit improved sodium adsorption, enhanced electronic conductivity, low diffusion barriers, and suitable OCV values, making them a promising candidate for high-performance sodium-ion battery anodes[2]. |
| کلیدواژه ها |
| sodium- ion battery, Specific capacity, Diffusion barrier, DFT, C68-graphyne |
| وضعیت: پذیرفته شده |