Halogen doped carbon rings as anode nanomaterial for na-ion secondary batteries
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Date
2024
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Publisher
UMT, Lhr
Abstract
Research on the synthesis and design of materials with high energy density is growing. For this reason, efforts are always being designed to form new and upgraded substances. Here, we suggest a novel and useful approach to upgrade the Na-ion batteries voltage and overall performance. Using DFT calculations, to study electronic and energetic properties of C nanorings (C12, C16, C18) to form complex with halogens (X-=Br-, Cl-, F-). The complex of halogen doped C12 nanoring is then adsorbed with alkali metal ion AM/AM+. As it has potential application to be used as anode material in alkali-ion batteries. The doping of (AM/AM+) alkali metal ion is examined on C nanoring complex doped with halogens. The interaction energy of Na is higher as compared to Na+ with carbon nano rings. Pure C nanorings show cell voltage of lower value (-1.32 V for C12, -1.34 V for C16, -1.29 V for C18), and it can be significantly increased when it is doped with halogens. Doping of halides increases the Gibbs free energy which in turn results in higher cell voltage. It is clear from the results that electronegativity is directly proportional to cell voltage. Cell voltage obtained ranges from 2.52 to 1.86 V. It is clear from calculations that C16 gives the most accurate and suitable cell voltage of 1.86, 1.87 and 2.01 V in case of Br-@C16, Cl-@C16 and F @C16 respectively. From results, it is obvious that by doping pure C nanoring with halogens proves potential material as anode for Na-ion secondary battery as a potential replacement to existing ones.