“…Among these approaches, ADS has become one of the most attractive methods owing to its competitive cost, promising efficiency, and mild operation conditions. , The high-performance adsorbents play a crucial role in determining desulfurization efficiency. Compared with these materials including zeolites, , activated carbon-derived adsorbents, and aerogel composites, metal–organic frameworks (MOFs), a new family of porous materials, have been developed as attractive candidates in the desulfurization field owing to their ultrahigh porosity, open metal sites, tunable structures, and exciting functionalities. , Specifically, both experimental findings and computational results have confirmed that the structure of copper-1,3,5-benzenetricarboxylic acid (Cu-BTC) has promising adsorption affinity to a number of organosulfur compounds. , According to the hard and soft acid–base theory, the sulfur atoms of organosulfur molecules could be combined with Lewis acid sites, such as transition-metal cations like Zn 2+ , Ag + , Cu 2+ , Cu + , and Ni 2+ . , Furthermore, π-complexation interaction between cations of d-block metals and sulfur species is another commonly accepted adsorption mechanism. , Additionally, the selective adsorption of sulfur compounds on transition-metal-involving structures can also be explained using the direct sulfur–metal (S–M) interaction mechanism. , …”