Computational Studies of Electrode Materials in Sodium‐Ion Batteries

Abstract

Sodium‐ion batteries have attracted extensive interest as a promising solution for large‐scale electrochemical energy storage, owing to their low cost, materials abundance, good reversibility, and decent energy density. For sodium‐ion batteries to achieve comparable performance to current lithium‐ion batteries, significant improvements are still required in cathode, anode, and electrolyte materials. Understanding the functioning and degradation mechanisms of the materials is essential. Computational techniques have been widely applied in tandem with experimental investigations to provide crucial fundamental insights into electrode materials and to facilitate the development of materials for sodium‐ion batteries. Herein, the authors review computational studies on electrode materials in sodium‐ion batteries. The authors summarize the current state‐of‐the‐art computational techniques and their applications in investigating the structure, ordering, diffusion, and phase transformation in cathode and anode materials for sodium‐ion batteries. The unique capability and the obtained knowledge of computational studies as well as the perspectives for sodium‐ion battery materials are discussed in this review.

High Capacity and High‐Rate NASICON‐Na3.75V1.25Mn0.75(PO4)3 Cathode for Na‐Ion Batteries via Modulating Electronic and Crystal Structures

“…To grasp more insights into these experimental findings, DFT calculations were performed to look at the relative stabilities and the corresponding electronic structures of the Na 3+ y V 2− y Mn y (PO 4 ) 3 phases ( Figure 5 ). The relative stabilization energies of the Na 3+ y V 2− y Mn y (PO 4 ) 3 systems have been ascertained from their formation energies with respect to varying Mn content ( y ) and V content (2‐ y ): It is important to mention here that all energies are calculated per formula unit of the species. The trend in the values of formation energies does not follow a typical convex hull in the compositional phase diagram; a break appears at y = 0.50, as indicated by a sharp shoot‐up in the formation energy value (Figure a).…”

“…To grasp more insights into these experimental findings, DFT calculations were performed to look at the relative stabilities and the corresponding electronic structures of the Na 3+y V 2−y Mn y (PO 4 ) 3 phases (Figure 5). The relative stabilization energies of the Na 3+y V 2−y Mn y (PO 4 ) 3 systems have been ascertained from their formation energies with respect to varying Mn content (y) and V content (2−y) [42] :…”

Tailoring the Structural, Morphological, Electrochemical, and Dielectric Properties of Solid Polymer Electrolyte

“…The second source of dipoles in the polar group of polymer chain makes conformational changes [61]. So, both phenomena together result in the enhancement in the dielectric constant of about ~10 4 and are comparatively higher dielectric constant is observed for SN based SPE (~30×10 4 ) as compared to polymer salts system (~4×10 4 ). Now, after addition of salt in the pure PEO, dielectric constant increases due to the enhancement of the amorphous content.…”

“…high cost, less abundant and environmental impact. Sodium ion battery (SIB) is an excellent alternative to the LIB and convey subsequent advantages over LIB; (i) Na is highly abundant, (ii) Low cost, and (iii) suitable redox potential (E Na + +Na o = −2.71 V versus standard hydrogen electrode; only 0.3 V above that of lithium) [1][2][3][4].…”

Thermodynamic analysis of high energy density conversion type cathode materials for Na‐ and K‐ion batteries

“…For the cathodes of Li‐ion batteries, intercalation‐type materials, exhibiting specific capacity about 200 mAh/g, have been widely used for the commercial battery cells . Recent studies showed that transition metal oxides obtained by intercalation can exhibit specific capacities of 100‐150 mAh/g for Na‐ and K‐ion batteries . However, higher‐capacity cathode materials than intercalation‐type materials is desired for the emerging applications, such as EV and ESS.…”