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Two new metal-organic frameworks, Cu2 (BPDC) 2 (Bipy) 2·2DMFn (MM-1) and Zn3 (BPDC) 3 (Bipy) 4H2O·2DMFn (MM-2), were synthesized using biphenyl-4, 4'-dicarboxylic acid (BPDC) and 4, 4'-bipyridine (Bipy) mixed linkers via a solvothermal route. Single-crystal X-ray diffraction (SCXRD) showed both frameworks adopt an sra topology with robust 3D architectures stabilized by π-π and metal-ligand interactions. FTIR, TGA, BET, PXRD, and XPS analyses confirmed structural integrity and coordination environments. XPS identified Cu2+ centers in MM-1 (Cu 2p3/2: 933. 38 eV; Cu 2p1/2: 951. 24 eV) and Zn2+ centers in MM-2 (Zn 2p3/2: 1022. 97 eV; Zn 2p1/2: 1045. 42 eV), while N 1s peaks at 398. 5 and 399. 8 eV verified coordinated and uncoordinated pyridyl nitrogen. N2 sorption studies at 77 K revealed mesoporosity with surface areas of 597. 29 m2 g-1 (MM-1) and 128. 97 m2 g-1 (MM-2). MM-1 showed excellent dibenzothiophene (DBT) and benzothiophene (BT) adsorption capacities of 91. 82 and 78. 80 mg g-1, respectively, achieving ∼87% DBT removal-superior to most reported MOFs. Further, DFT calculations supported strong thermodynamic binding, with mode 4 exhibiting the most favorable adsorption energy due to π-π stacking and O···S interactions. The synergy between open Cu2+ sites, high surface area, and the strong host-guest interactions positions MM-1 as a promising desulfurization material.
Mehtab et al. (Sat,) studied this question.