This research program focuses on enabling discovery and design of materials for the next-generation of electric-vehicle’s batteries. It aims at developing computational materials design approaches to speed-up the design of anode materials with high specific capacity and electrochemical stability. 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 and sodium metal-electrolyte interfaces.
(ii) To develop a novel high-throughput computational materials design (HCMD) approach to search for stable electrochemical interfaces.
(iii) To investigate soft x-ray spectroscopy properties of metal-polymer interface to develop a platform for validation of proposed mechanisms and novel materials.
It is concentrated on the following three work packages:
WP1: The aim of this work package is to achieve a fundamental understanding of the electronic structure, electrochemical properties and ionic conductivity mechanism in some target polymer compounds, lithium and sodium metal surfaces (pristine and alloyed) and metal-polymer interfaces, from density functional theory. The ionic diffusion will also be investigated with the primary goal of identifying efficient descriptors to incorporate the ion transport into the HCMD framework, which is a challenging problem. A first target molecule in this study will be poly(4-bromostyren) and co-polymer with methoxypolyethylene glycol maleimide to enhance ionic conductivity.
WP2: The aim of this work package is to develop the first principles-based high throughput screening. This is to be achieved through the assessment of some key properties of a large number of compounds. The screening will follow the hierarchy of stability –> suitable level potentials –> appropriate ionic conductivity –> surface attachment energy. The selection of “elimination criteria” will rely on the outcome of WP1. After selecting the potential candidates we will proceed with an in-depth study of the surface interactions. A feedback loop will be established with experimental collaborators to calibrate this machinery.
WP3: The aim of this work package is to carry out an in-depth study on the potential materials generated in WP2. The thermal stability of the interface will be further investigated by means of ab inito molecular dynamics simulations, which will also be used to carry out thermodynamics average of the electrochemical window. X-ray spectroscopy properties will also be calculated at this stage to provide data for direct comparison with experimental findings. We will develop methodologies to perform the calculations on the metal-polymer interface.