The barrier free splitting of O-H bond in H2O and CH3OH due to the synergetic effects of single atom (Cu1/Fe1) coordination change and ZnO(110) surface oxygen activation

Abstract Based on first-principles calculations within the density-functional theory (DFT), it is found that single atom (Cu1) decorated ZnO(110) surface can break O-H bond in H2O and CH3OH molecules without energy barrier, during which Cu1 binds with OH (or CH3O), and a surface O accepts the split H atom. Cu1 changes from the bridge site between two O atoms to the top site on one O atom. The splitting of H2O and CH3OH hinders the formation of methanol, which may explain why there is no methanol product when Cu particle diameter is less than 20 A in experiment. Similar phenomenon is also found in single Fe1 atom decorated ZnO(110) surface, which can split H2O, CH3OH and C2H5OH molecules without energy barrier. These results may be helpful to design cheap catalysts to split the O-H bond in H2O, CH3OH and C2H5OH.