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 active food packaging, in which controlled levels of ethylene and 1-methylcyclopropene (1-MCP) gasses can speed up or slow down fruit ripening. Following our recent experimental study of Cu3(btc)2 (HKUST-1) MOF, this work is aimed to theoretical screening iso-structural M3(btc)2 (M = Cr, Mn, Fe, Co, Ni, Cu, Zn) materials for potential ethylene and 1-MCP storage and release. The optimal geometries and bonding energies were calculated for ethylene, 1-MCP and water molecules adsorbed in different configurations on open metal sites of M3(btc)2 at B3LYP-D3 level of theory. The results are discussed in frame of potential practical application and correlated with the available experimental data.