Work

Investigation of electronic properties and sodium ion diffusion in Na4Ni5(PO4)2(P2O7)2 polyanionic compound for Na-ion batteries

Year: 2026

Type: article

Abstract: Researchers are exploring sodium-ion batteries as a potential alternative for storing energy. These batteries are attractive because sodium is plentiful, inexpensive, and safer than some other materials used in batteries. Employing the first principles Density Functional Theory, the electronic properties of sodiated Na 4 Ni 5 (PO 4 ) 2 (P 2 O 7 ) 2 (NNPO) and desodiated Ni 5 (PO 4 ) 2 (P 2 O 7 ) 2 (NPO) have been investigated. Sodiation refers to the process of inserting sodium ions into the material. The complete linear synchronous transit (LST)/quadratic synchronous transit (QST) algorithm was considered to investigate the migration of the Na-ion in Na 4 Ni 5 (PO 4 ) 2 (P 2 O 7 ) 2 . The calculations of the Na-ion diffusion barrier, ionic conductivity, and diffusion coefficient were also carried out. As the main results, both Na 4 Ni 5 (PO 4 ) 2 (P 2 O 7 ) 2 and Ni 5 (PO 4 ) 2 (P 2 O 7 ) 2 as a host material exhibit metallic behavior. As a novelty, we report a high sodium ionic conductivity estimated to 4.74 × 10 −5 S/cm and a high open circuit voltage equal to 4.6 V. Both values make this material a suitable cathode for Na-ion batteries. Discussion in terms of challenges and efficiency improvement is addressed as well.

Source: Journal of Power Sources

DOI: 10.1016/j.jpowsour.2026.239300

Authors: I. Abdelrhafor, L.H. Omari, E.K. Hlil

Institutions: University of Hassan II Casablanca, Université Hassan 1er, Institut polytechnique de Grenoble, Centre National de la Recherche Scientifique, Institut Néel

Language: English

Topic: Advancements in Battery Materials

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: hybrid

Estimated APC paid: $4,230