Materials genomics‐guided ab initio screening of MOFs with open copper sites for acetylene storage

Discovering high‐performance metal‐organic frameworks (MOFs) with open metal sites has become an increasingly hot research topic in the field of safe storage and transportation of acetylene. Following the concept of Materials Genomics proposed recently, a database of 502 experimental MOFs was built by searching the structures deposited in the CSD with the dicopper paddle‐wheel node Cu₂(COO)₄ as the characteristic materials gene. On the basis of the developed ab initio force field, a high‐throughput computational screening was conducted to examine the property‐performance relationships of MOFs containing Cu‐OMS for C₂H₂ storage at ambient conditions. The optimal ranges of the structural and energetic features for the design of such MOFs were suggested. From our computational screening, three potentially promising MOFs were identified which exhibit a performance outperforming those MOFs reported experimentally so far with record high gravimetric C₂H₂ uptakes, both in the total and deliverable adsorption capacities. © 2017 American Institute of Chemical Engineers AIChE J, 64: 1389–1398, 2018