Density functional theory calculations on oxygen adsorption on the Cu2O surfaces

Abstract In order to understand various surface properties such as corrosion and potential catalytic activity of Cu 2 O surfaces in the presence of environmental gases, we report here spin-polarized density functional theory calculations of the adsorptions of atomic and molecular oxygen on three surface Cu 2 O facets. Atomic oxygen adsorbs at the hollow site formed with copper atoms of Cu 2 O(111), while its adsorption on the Cu 2 O(110) and Cu 2 O(100) induces surface reconstruction. Molecular oxygen adsorbs on one coordinated unsaturated surface copper atom and two coordinated saturated copper atoms of Cu 2 O(111), on the top of two surface copper atoms of Cu 2 O(110), and on four surface copper atoms on Cu 2 O(100). It was found that atomic O and molecular O 2 adsorption on the Cu 2 O(100) surface is stronger than on the Cu 2 O(111) surface. Atomic O and molecular O 2 adsorption on the surface of Cu 2 O(111) induces magnetism. This is different from other systems previously known to exhibit point defect ferromagnetism. On all three surfaces, dissociative adsorption was found to be energetically favorable.