Theoretical screening of M3(btc)2 metal–organic frameworks for ethylene and 1-methylcyclopropene storage

Metal-organic frameworks (MOFs) can find numerous potential applications due to their ability of (selective) gas sorption, separation, storage, and release. One such application is the active food packaging, in which controlled levels ethylene 1-methylcyclopropene (1-MCP) gasses speed up or slow down fruit ripening. Following our recent experimental study on Cu3(btc)2 (HKUST-1) MOF, this work aimed theoretically screen isostructural M3(btc)2 (M = Cr, Mn, Fe, Co, Ni, Cu, Zn) materials for 1-MCP storage The optimal geometries bonding energies were calculated ethylene, water molecules adsorbed different configurations open metal sites at B3LYP-D3 level theory. results are discussed frame practical correlated with available data.