Atomistic and electronic insights into Ca2+ and Li+ intercalation in TiS2: a first-principles approach supported by electrochemical validation

Abstract Calcium-ion batteries are emerging as a sustainable and high-energy alternative to lithium systems, yet the atomic-scale origin of their ion–host interactions remains unclear. We clarified the coupling between ion mobility and electronic structure in titanium disulfide (TiS2) by combining m...

Täydet tiedot

Bibliografiset tiedot

Päätekijät:	Seunga Yang, Sangyup Lee, Paul Maldonado Nogales, Yangsoo Kim, Soon-Ki Jeong
Aineistotyyppi:	Artigo
Kieli:	Inglês
Julkaistu:	Nature Portfolio 2026-03-01
Sarja:	Scientific Reports
Aiheet:	Ca-ion batteries Structural stability First-principles calculations TiS2 (titanium disulfide)
Linkit:	https://doi.org/10.1038/s41598-026-42087-w
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