Atomistic design of stable lithium anode for high energy density battery
Title: Atomistic design of stable lithium anode for high energy density battery
SNIC Project: SNIC 2021/5-546
Project Type: SNIC Medium Compute
Principal Investigator: Daniel Brandell <>
Affiliation: Uppsala universitet
Duration: 2021-12-01 – 2022-12-01
Classification: 10403 10404


This project aims at developing computational materials design approaches to speed-up the design of anode materials with high specific capacity and electrochemical stability for the next-generation of electric-vehicle’s batteries. The strategy is to target stable electrochemical interfaces made of lithium metal protected by polymer membranes. The specific goals are: (i) To achieve fundamental understanding on the underlying mechanisms of the reactivity on the lithium metal-electrolyte interfaces, unveiling the atomic-level properties that govern the electrochemical stability. (ii) To develop a novel high-throughput computational materials design (HCMD) approach, incorporating ionic conductivity in the materials screening step to search for stable electrochemical interfaces. Li-ion batteries have provided a lot of advancement to the mobile devices since its first commercialization in 1990. Now, new Li-battery concepts are emerging with the potential to surpass the present energy storage capabilities (250 Wh/Kg and 800 Wh/l) for electric vehicles, not least realized through different solid-state battery concepts employing Li-metal electrodes. The popularization of such technology is a route to enable a sustainable world growth with reduced impact on the environment. However, there are many challenges facing these technologies, and in particular they still depend on the development of stable Li-metal anode for successful commercialization. In this project, we will investigate the electronic structure, electrochemical properties and ionic conductivity mechanism in some target solid electrolyte compounds and lithium metal-electrolyte interfaces, from density functional theory (DFT) and molecular dynamics (MD). The ultimate goal is to establish the compostion-structure-properties relationships. Moreover, we will build a wide library of solid-state electrolyte candidates (including existing and hypothetical compounds) adding key properties that will be calculated from accurate DFT. We aim at exploring surface passivation of Li-metal, decomposition products on the Li-metal surface, and transport properties in the electrolyte and formed interphases. The project follows a granted application (2020) from the Swedish Energy Agency, and is following a similar project started in 2015.