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Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C 24 N 24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. Ti x Cu z @C 24 N 24 , Ti x Mn y @C 24 N 24 , and Mn y Cu z @C 24 N 24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C 24 N 24 cavities can alter their catalytic activity toward CO 2 , NO 2 , H 2 , and N 2 gas capture. Interestingly, Ti 2 Mn 4 @C 24 N 24 and Ti 2 Cu 4 @C 24 N 24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts.

Linking Bi-Metal Distribution Patterns in Porous Carbon Nitride Fullerene to Its Catalytic Activity toward Gas Adsorption