Carbon Dioxide Electroreduction: Toward Sustainable Carbon Utilization
Electrochemical CO₂ reduction (CO₂ER) offers a promising approach to convert CO₂ into value-added chemicals like fuels, alcohols, and acids, contributing to climate change mitigation. A key challenge in improving the efficiency and selectivity of this process lies in the design of optimal electrolytes that control CO₂ solubility, ion transport, and reaction environment.
This project aims to identify optimal electrolyte candidates for CO₂ER by screening a vast chemical space of organic solvents and ionic-liquid-based systems. The goal is to find electrolytes with desirable properties such as high CO₂ solubility, good ionic conductivity, and stable electrochemical behavior.
We use a data-driven, high-throughput workflow that integrates DFT and MD simulations—automated through the MISPR platform—for structural and transport analysis. In parallel, COSMO-RS is employed separately to predict thermodynamic properties such as solubility and viscosity.
The project yields a systematically curated database of electrolyte candidates, each annotated with key physicochemical and transport properties relevant to CO₂ER. This platform enables the identification of high-performing electrolytes and offers molecular-level design principles to guide future experimental validation.