Sodium-ion batteries are a promising area of research, and phosphate-based sodium superionic conductor (NASICON) materials have received significant attention from researchers due to their high structural stability and ionic conductivity. First principles calculations have been employed to facilitate the research process. This paper introduces the application of first principles calculations in the study of battery materials. It reviews the research progress of the application of first principles calculations in phosphate-based NASICON structured cathode, anode and electrolyte materials, which mainly include the intrinsic properties of the materials and the study of ionic doping modification of some of the materials. It is demonstrated that NASICON materials exhibit excellent structural stability, an appropriate working voltage (approximately 2–4.2 V for cathode materials and below 2 V for anode materials) and an exceptional sodium ion transport performance (Na⁺ migration barrier less than 1 eV), which collectively render them highly promising for application. However, the poor electronic conductivity (mostly semiconductor materials, with a band gap of 2–3 eV or so) limits the performance of the material. Ion doping can improve the electronic conductivity of the material to a certain extent, but the NASICON battery materials still cannot be compared with the current commercial lithium-ion battery materials. Consequently, multiple ion doping and conductive material modification will be some of the future research directions. As computers and computing software progress, first principles calculations could eventually become the standard approach for studying battery materials. This strategy might make it more straightforward to select the best battery materials and modification methods while including experimental testing to enhance the phosphate-based NASICON materials' overall performance and develop new battery materials.

To produce well loaded mesoporous aluminum-based adsorbents for defluoridation of zinc sulfate solution, novel Al/Ce hybrid gel (AC) and Al/Nd hybrid gel (AN) were synthesized with high water-soluble pseudo-boehmite as the main raw material. The properties, optimal defluoridation conditions, synthesis principle and adsorption mechanism were studied via related characterizations, experiments, and models. The results obtained revealed that the main bodies of AN and AC are AlO(OH). Ce(CH₃COO)₃ and Nd(CH₃COO)₃ are embedded in the frameworks, forming large amounts of ink-bottle type mesopores. The experimental data of both AC and AN fitted well to the pseudo-second-order kinetic and Langmuir isotherm models. Maximum adsorption capacities of AC and AN for fluoride ions were 26.57 mg g⁻¹ and 29.18 mg g⁻¹, respectively. The larger adsorption capacity indicated that the aluminum-based adsorbent modified by Nd element for the first time has a promising application prospect in defluoridation. The adsorbents showed high fluoride ion adsorption speeds with the removal rates reaching 50.15% (AC) and 33.41% (AN) within 2 min at 50 °C, 3 g l⁻¹. The mechanism analysis revealed that the electrostatic interaction of protonated hydroxyl with fluoride ions and coordination between rare earth ions and fluoride ions are involved in the adsorption. Ce(CH₃COO)₃ and Nd(CH₃COO)₃ embedded in the main body stabilize the structure of the adsorbents, enhance the defluoridation speeds, and provide adsorption sites for fluoride ions.