Huafeng Dong

Dynamic chloride frameworks enable dualistic Li-ion transport in Li2ZrCl6: Single-ion hopping and cooperative diffusion

Li 2 ZrCl 6 (LZC) is a promising chloride fast-ion conductor, yet the microscopic origin of its high Li + conductivity remains unclear. Here we combine density functional theory, machine-learning-potential molecular dynamics (MLP-MD) and CI-NEB calculations to probe Li-ion transp...