Evaluating organic mixed-conductor materials for sustainable electrochemical energy storage

This work will investigate mixed ionic-electronic conducting polymers for use in battery electrodes in the search for more sustainable battery technologies to aid a green transition. Organic mixed electronic-ionic conductors (OMEICs) are uniquely tuneable, flexible and engage a range of transport and storage mechanisms. The tunability of OMEIC materials enables them to be specifically designed for a range of electrolytes and salt species, which enables expansion beyond lithium ions. However, batteries based on these materials currently suffer from low energy densities compared to LIBs so working to improve energy density is an active field of research. This research will address developing understanding of theoretical capacities and reduction potentials based on existing knowledge from theoretical work on the design of active materials. We will develop methods to calculate capacity and redox potential as well as other key factors including ionic/electronic conductivity, wettability, electrochemical stability and mechanical properties. We will also consider the impact of polymer side-chains on stability and ion transport. The work will be done using quantum chemical calculations, atomistic molecular dynamics, enhanced sampling methods like metadynamics and high throughput computation of structure-property relationships.