COMPUTATION ACCELERATED DESIGN OF ADVANCED MATERIALS FOR NOVEL ENERGY APPLICATIONS

摘要

Energy storage requires safe, high-capacity, and reliable devices. Currently, lithium-ion batteries with a liquid electrolyte dominate the portable electronic device market and are the leading battery choice in electric vehicles. However, the organic polymer liquid electrolyte is flammable, which has led to notorious safety hazards, including fire and thermal runaway. All-solid-state Li-ion batteries (ASBs), which contain a solid electrolyte, have been proposed as a safer, higher energy density alternative to cells with the liquid electrolyte. Many solid electrolytes are remarkable materials known as lithium superionic conductors (SICs) that have extremely high room-temperature Li+ conductivities, comparable to those of liquid electrolytes. The discovery, characterization, and optimization of these SICs, which include garnet-structured Li_7La_3Zr_2O_(12) (LLZO), Li_(10)GeP_2S_(12) (LGPS), and NASICON Li_(1.3)Al_(0.3)Ti_(1.7)(PO_4)_3 (LATP), have made the all-solid-state battery an achievable reality.