Phase engineering of layered anode materials during ion-intercalation in Van der Waal heterostructures.

ABSTRACT: Transition metal dichalcogenides (TMDs) are a class of 2D materials demonstrating promising properties, such as high capacities and cycling stabilities, making them strong candidates to replace graphitic anodes in lithium-ion batteries. However, certain TMDs, for instance, MoS₂, undergo a phase transformation from 2H to 1T during intercalation that can affect the mobility of the intercalating ions, the anode voltage, and the reversible capacity. In contrast, select TMDs, for instance, NbS₂ and VS₂, resist this type of phase transformation during Li-ion intercalation. This manuscript uses density functional theory simulations to investigate the phase transformation of TMD heterostructures during Li-, Na-, and K-ion intercalation. The simulations suggest that

SUBMITTER: Parida S 

PROVIDER: S-EPMC10070316 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature