DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks

► DFT calculations were used to model decomposition reactions of hydroperoxides. ► Results show that metal sites in Co-MOF and Cu-MOF are sterically shielded. ► Copper paddlewheels do not catalyze hydroperoxide decomposition. ► Surface metal sites on Cu-MOF appear to catalyze hydroperoxide decomposition.