Application of First Principles Computations Based on Density Functional Theory (DFT) in Cathode Materials of Sodium-Ion Batteries
نویسندگان
چکیده
Sodium-ion batteries (SIBs) have been widely explored by researchers because of their abundant raw materials, uniform distribution, high-energy density and conductivity, low cost, high safety. In recent years, theoretical calculations experimental studies on SIBs increasing, the applications results first-principles aroused extensive interests worldwide. Herein, authors review functional (DFT) theory in cathode materials for SIBs, summarize DFT transition-metal oxides/chalcogenides, polyanionic compounds, Prussian blue, organic from three aspects: diffusion energy barrier path, calculation structure, electronic structure. The relationship between structure performance battery material will be comprehensively understood analyzing specific working principle through combining with high-precision characterization technologies. Selecting good a large number electrode can avoid unnecessary complex experiments instrument characterizations. With gradual deepening research, play greater role sodium-ion field.
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ژورنال
عنوان ژورنال: Batteries
سال: 2023
ISSN: ['2313-0105']
DOI: https://doi.org/10.3390/batteries9020086