All-solid-state Li-ion batteries based on solid electrolyte materials potentially provide intrinsic safety, high energy density, and enhanced cyclability. The key problem to enable this new battery technology is the high interfacial resistance and interfacial degradation at the electrolyte-electrode interfaces. In this presentation, I will demonstrate computational modeling based on first principles methods to provide unique insights into the fundamental mechanisms at these buried interfaces, which are difficult to access in experiments. The proposed computation scheme is based on the Materials Genome-type approach to evaluate the chemical and electrochemical stabilities at the electrolyte-electrode interfaces. I will present our computation results of using the computation methods to reveal the formation of solid-electrolyte-interphases in all-solid-state Li-ion batteries. The properties of the solid-electrolyte-interphases were found to significantly affect the electrochemical performance of the Li-ion batteries. The mechanisms of artificial interfacial layers to improve the interfacial properties have been revealed by our computation. In addition, the strategies for interfacial engineering are also suggested to address various problems at the electrolyte-electrode interfaces. <br/>

Understanding the solid electrolyte-electrode interfaces in all-solid-state li-ion batteries: First-principles computation on thermodynamics and kinetics

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.