First-principles study of phase transition and the structural, energetic and electronic properties of pristine and transition metal (Fe/Co/Ti)-doped layered MoS<sub>2</sub> as anode materials for sodium-ion batteries
Wenlong Xi, Patrick H.‐L. Sit
Abstract
In this work, we apply first-principles density functional theory (DFT) calculations to study the intercalation of Na atoms into the pristine and transition metal (TM)-doped MoS 2 (M x Mo 1− x S 2 ) layers.
Topics & Concepts
AnodeTransition metalMaterials scienceDopingIonSodiumMetalNanoarchitectures for lithium-ion batteriesInorganic chemistryChemical engineeringNanotechnologyMetallurgyChemistryElectrodePhysical chemistryOptoelectronicsCatalysisOrganic chemistryEngineeringAdvancements in Battery MaterialsMXene and MAX Phase MaterialsSemiconductor materials and interfaces