Unique catalytic decomposition and reduction of hydrogen peroxide and organic peroxides on magnesia (001) promoted by oxide-metal hybrid nanostructure

摘要: The detection, removal and reduction of hydrogen peroxide is significant importance for its increasing application in the areas environment, food, electrochemistry clinical laboratory. Herein dissociative adsorption behavior on ultrathin magnesia (001) films deposited transition metal uncovered first time by employing periodic density-functional theory calculations with van der Waals corrections. dissociated smoothly reduced to surface hydroxyls MgO(001)/TM, energies all considered fragmentation configurations are substantially negative, demonstrating dissociation MgO(001)/TM thermodynamically favorable. energy decreases monotonously film thickness, lower reactivity thick oxide films. Moreover, we examined suitability several slabs (molybdenum, silver, vanadium, tungsten gold) combined splitting peroxide. enhance when lattice constants substrate increase, indicating chemisorption strength can be tuned category as well thickness film. mechanism enhancement energetically dynamically favorable decomposition supported elucidated characterizing geometric structures electronic properties. diethyl peroxyacetone also studied reveal catalytic activity toward organic peroxides. results wished provide useful clue detecting reducing peroxides oxide-metal hybrid nanostructure.