About this event

Materials are at the heart of the enabling technologies for energy conversion and storage. Understanding the materials properties and performance relation is a first step towards designing better materials for improved performance, and often requires the assistance of computational models.

In this talk, I will first introduce our work at the atomic-scale using density functional theory (DFT) and molecular dynamics (MD) simulations, for designing carbon materials and electrocatalysts. Carbon materials including graphene, graphite, and hard carbons are being widely used as electrode materials for lithium (Li)-ion batteries, sodium (Na)-ion batteries, and potassium (K)-ion batteries. DFT simulations of Li, Na, and K on different carbon motifs (defective graphene basal planes, planar graphitic layers, curved structures, functionalized structures) found in various carbon materials are conducted to investigate their effects on the metal incorporation and migration mechanisms in relation to battery storage capacity and charge/discharge cycling ability. The study of electrocatalysts such as TM-Nx-C (TM = transition metal) for Zn-air batteries and Li-Sulphur batteries will also be covered.

I will then introduce our effort in developing a 3D pore-scale lattice Boltzmann model for studying the complex 3D porous electrode microstructures made of interconnecting fibres or nano/micro particles. This 3D model can simulate multi-physics transport phenomenon (e.g. transport of ions, electrons, electrolyte species) and gas-liquid two phase flow, coupled with electrochemical reactions. It provides a virtual platform for linking electrode materials microstructure with performance for a wide range of applications including fuel cells and batteries, and therefore could serve as a useful tool for electrode architecture design. In this talk I will demonstrate the application of the model to study the 3D porous electrodes found in proton exchange membrane fuel cells, redox flow battery, and Li-ion batteries.

https://www.surrey.ac.uk/people/qiong-cai

Dr Qiong Cai is a Senior Lecturer in Chemical Engineering at University of Surrey (UK). She has been researching actively at the interface of materials science and electrochemical engineering. Prior to joining Surrey, she was a research associate at Imperial College London working on electrochemical energy devices. She obtained her PhD degree in Chemical Engineering from University of Edinburgh (UK), and MEng degree in Materials Science and Engineering from Tsinghua University (China). Her current research focuses on multi-scale materials modelling and design for energy conversion and storage. She has been involved in several funded projects as PI and Co-I, including an on-going EPSRC ISCF Wave 1 project on Na-ion batteries and the Faraday Institution LiSTAR programme on Li-sulphur batteries. She has supervised 5 postdocs and 10 PhD students as the primary supervisor and has published 70 refereed scientific articles.

The external speaker will deliver a 40-45 minute-talk followed by a 15 minute Q&A session.