Computational Study of the Enhancement of Graphene Electrodes for Use in Li-Ion Batteries via Forming Superlattices with Transition Metal Dichalcogenides.

ABSTRACT: In our study, we examined nine transition metal dichalcogenide (TMDC)-graphene superlattices as potential Li-ion intercalation electrodes. We determined their voltages, with ScS₂-graphene in T- and R-phases showing the highest at around 3 V, while the others ranged from 0 to 1.5 V. Most superlattices exhibited minimal volumetric expansion (5 to 10%), similar to NMC (8%), except for SnS₂-T and NiS₂-T, which expanded up to nearly 20%. We evaluated their capacities using a stability metric, E_IS, and found that ScS₂-T, ScS₂-R, and TiS₂-T could be intercalated up to two Li ions per MX₂ unit without decomposing to Li₂S, yielding capacities of 306.77 mA h/g for both ScS₂ phases and

SUBMITTER: Baker EAD 

PROVIDER: S-EPMC10801692 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature