Sodiation anodes derived from 2D transition-metal dichalcogenides

Cao, Jiangming and Mercer, Michael and Silva, Andrea and Kramer, Denis (2026) Sodiation anodes derived from 2D transition-metal dichalcogenides. Cell Reports Physical Science: 103252. ISSN 2666-3864 (In Press)

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Abstract

Sodium-ion batteries (SIBs) use more abundant materials than lithium-ion batteries, promising lower cost and better scalability. Challenges with hard carbon, however, motivate the development of alternative anodes. Layered transition-metal dichalcogenides (TMDs) show promise, but a conclusive consensus regarding TMDs has yet to emerge. Here, we report computed Na intercalation voltages of 63 layered TMDs. Group VIB TMDs show the lowest Na intercalation voltages, but competing phases potentially limit stability, which is closely linked to TM d-orbital occupation. More generally, low-voltage Na intercalation requires high-energy sodiated phases, which limits structural complexity, as complex chemical spaces provide more opportunity to lower crystal energies through phase changes. Less common systems, including MoSe2, MoTe2, and WSe2, show attractive intercalation voltages with a lower likelihood of phase transitions. Hence, these systems might bear potential for application in SIBs, albeit with implied challenges regarding cost and abundance.