Designing Multi-Metallic Compound Electrocatalysts for Chemicals Production

本项目旨在设计基于先进离子化合物材料的高活性、特异性选择性、令人满意的稳定性二氧化碳（CO2）电还原催化剂。在多金属组合物中期望创新以确保催化性能，同时在电化学条件下保持稳定性。在人工智能方法的帮助下，可以实现许多原子级建模，加速理论模拟和合理筛选。预期结果包括为实验提供元素组成比和合适的反应条件的指导。其好处包括减少二氧化碳排放以应对气候变化，增加绿色燃料生产以促进澳大利亚的可持续增长。

This project aims to design highly active, specifically selective, satisfactorily stable catalysts based on advanced ionic compound materials for carbon dioxide (CO2) electroreduction. Innovations are expected in the multi-metallic composition to ensure catalytic performance while maintain stability under electrochemical conditions. With assistance of artificial-intelligence approaches, numerous atomic-scale modelling, speed-up theoretical simulation and rational screening can be achieved. Expected outcomes include providing guidance in elemental composition ratio and suitable reaction conditions for experiments. Benefits include reduced CO2 to fight climate change and increased green-fuel production for sustainable growth of Australia.