First-Principles Study of Na Intercalation and Diffusion Mechanisms at 2D MoS<sub>2</sub>/Graphene Interfaces
Arianna Massaro, Adriana Pecoraro, Ana B. Muñoz‐García, Michele Pavone
Abstract
/graphene interface (<0.25 eV) and much higher values for its 1T counterpart (∼0.7 eV). Analysis of structural features along the diffusion transition states allows us to identify the strong coordination of Na with the exposed S atoms as the main feature hindering an effective diffusion in the 1T case. These results provide new hints on the physicochemical details of Na intercalation and diffusion mechanisms at complex 2D heterointerfaces and will help further development of advanced electrode materials for efficient NIBs.
Topics & Concepts
GrapheneMaterials scienceIntercalation (chemistry)AnodeHeterojunctionChemical physicsNanotechnologyDiffusionMonolayerDensity functional theoryOptoelectronicsElectrodeChemistryComputational chemistryInorganic chemistryPhysical chemistryThermodynamicsPhysicsAdvancements in Battery MaterialsGraphene research and applications2D Materials and Applications