Efficient C2Hn Hydrocarbons and VOC Adsorption and Separation in an MOF with Lewis Basic and Acidic Decorated Active Sites

To help address efficient separation of C2Hn light hydrocarbons and C2H2/CO2 in the chemical industry, the selfassembly via an azolate-carboxylate ligand and Co(II) ion gave rise to a new porous MOF material, [Co(btzip)(H(2)btzip)]center dot 2DMF center dot 2H(2)O (1) (H(2)btzip = 4,6-bis(triazol-1-yl)isophthalic acid). In the MOF, the pores are modified by rich uncoordinated triazolyl Lewis basic N atoms and acidic -COOH groups, which strengthen interactions with C(2)Hn hydrocarbons and CO2 molecules, leading to high adsorption amounts for C2H2, C2H4, C2H6, and CO2 and remarkable separation efficiency for C(2)Hn-CH4, CO2-CH4, and C2H2-CO2 mixtures, as confirmed by breakthrough experiments on the realistic gas mixtures. The MOF also reveals outstanding selective adsorption ability for benzene/toluene, methanol/1-propanol, methanol/2-propanol, and 2-propanol/1-propanol isomers. Molecular simulations disclose the different adsorption sites in the MOF for various adsorbates.