DFT and thermodynamics calculations of surface cation release in LiCoO2
Ali Abbaspour Tamijani, Joseph W. Bennett, Diamond T. Jones, Natalia Cartagena-Gonzalez, Zachary R. Jones, Elizabeth D. Laudadio, Robert J. Hamers, Juan A. Santana, Sara E. Mason
Topics & Concepts
Density functional theoryDissolutionWork (physics)ThermodynamicsSurface (topology)SlabSupercellVacancy defectChemistryRaman spectroscopyElectronic structureMaterials scienceComputational chemistryPhysical chemistryPhysicsMathematicsQuantum mechanicsCrystallographyGeometryThunderstormGeophysicsMeteorologyAdvancements in Battery MaterialsZnO doping and propertiesExtraction and Separation Processes