Develop Catalyst Materials for Future Fuels by Operando Computation

该项目旨在设计用于生产未来燃料（绿色氨、碳氢化合物和酒精）的催化剂材料。这些燃料使用碳和氮作为能量载体，由风能或太阳能等可再生能源产生;它们安全可靠，具有高能量密度。其成果包括计算电化学的进步到Opeando水平，具有明确反应机制的电催化剂设计原则，以及用于实验验证的候选材料。借助先进的计算技术和可靠的催化剂材料设计程序，该项目将解决未来燃料发电面临的最大挑战，即缺乏有效的催化剂材料。

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.