Metal-Tuned Energetic Bactericidal Characteristics: Synthesis and Theoretical Study of [M(atrz)(IO3)2]n (M = Mn, Fe, Co, Ni, Cu, and Zn)

Bactericidal energetic metal–organic frameworks (EMOFs) of [M(atrz)(IO3)2]n(M = Mn, Fe, Co, Ni, and Zn) have been prepared successfully for pursuing their outstanding energetic and bacterial performances in explosions. This series of EMOFs releases not only energy but also I2 to kill the bacteria that can be employed in some biological battlefields. In the present study, new crystalline Co/Zn EMOFs are obtained, with excellent stability and efficient bacterial characteristics determined by the center metal. With extended studies of the metal–backbone–anion relationship in molecular and crystalline M(atrz)nXm (M = Mn, Fe, Co, Ni, Cu, and Zn; X– = IO3–, ClO4–, and NO3–), theoretically, the structural stability is dominated by metal stabilization effects with backbones of EMOFs. The bactericidal efficiency is tuned by the metal–iodine interactions during the decomposition.