Develop Catalyst Materials for Future Fuels by Operando Computation

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This project aims to design catalyst materials for the production of future fuels (green ammonia, hydrocarbon and alcohol). Using carbon and nitrogen as energy carriers, these fuels are generated from renewable sources such as wind or solar; they are safe, reliable, and possess high energy density. The outcomes include advance in computational electrochemistry to the Opeando level, electrocatalysts design principles with clearly articulated reaction mechanisms, and candidate materials for experimental validation. Facilitated by advanced computation techniques and reliable catalyst materials design procedure, this project will address the biggest challenge in future fuel generation, which is the lack of efficient catalyst materials.