By Tang Hongjian, Department of Chemical & Biomolecular Engineering, Faculty of Engineering, on 24 September 2020
Metal–organic frameworks (MOFs) have emerged as a versatile material due to their structural diversity and facile tunability. For practical application, it is highly desired to identify the best candidates with targeted properties among ~100,000 MOFs that have been experimentally reported. High-throughput computational screening paves a way to such demand, which has been successfully implemented in a broader research domain. Such method has been validated as time-efficient and technically practical. It shortlists candidate structures from the whole MOF database to boost experimental synthesis and performance evaluation. Our group supervised by Prof. Jiang Jianwen is specialized in this field.