Designing Multi-Metallic Compound Electrocatalysts for Chemicals Production

本项目旨在基于先进的离子化合物材料设计高活性、高选择性、令人满意的稳定的二氧化碳(CO2)电还原催化剂。期望在多金属组成方面进行创新，以确保催化性能，同时在电化学条件下保持稳定性。借助于人工智能方法，可以实现大量的原子尺度建模、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方面的指导。好处包括减少二氧化碳以应对气候变化，以及增加绿色燃料生产以实现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.