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

Based on first-principles calculations within the density-functional theory (DFT), it is found that single atom (Cu1) decorated ZnO(1 1 0) 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 angstrom in experiment. Similar phenomenon is also found in single Fe1 atom decorated ZnO(1 1 0) 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.

Automated summary

Based on density-functional theory calculations, it has been discovered that single copper atom decorated ZnO surface can break O-H bonds in H2O and CH3OH molecules without energy barriers, affecting the formation of methanol in experiments. Similar phenomenon is also observed on single iron atom decorated ZnO surface, indicating the potential use of these findings in designing cost-effective catalysts for splitting O-H bonds in water, methanol, and ethanol.