First-principles calculations of bulk, surface and interfacial phases and properties of silicon graphite composites as anode materials for lithium ion batteries
Stéphane B. Olou’ou Guifo, Jonathan E. Mueller, David Henriques, Torsten Markus
Abstract
= 2.5. Furthermore, we find that lithium ions stabilize silicon surfaces, but are unlikely to adsorb on graphite surfaces. Finally, lithium ions stabilize silicon-graphite interfaces, increasing the likelihood of adhesion as core@shell over yolk@shell configurations with increasing degree of lithiation. These observations explain how lithium might accelerate the crystallization of silicon-graphite composites and the formation of smaller nanoparticles with improved performance.
Topics & Concepts
Materials scienceGraphiteSiliconAnodeLithium (medication)Carbon fibersComposite materialSurface modificationChemical engineeringNanotechnologyComposite numberElectrodePhysical chemistryMetallurgyChemistryEngineeringEndocrinologyMedicineAdvancements in Battery MaterialsGraphene research and applicationsAdvanced Battery Materials and Technologies