Adsorption and Dissociation of H₂O₂ on Cu₂O(111) and F, N-doped Cu₂O(111) Surfaces for Potential Anti-microbial and Anti-pollutant Properties

Abstract

In this work, we probed the adsorption and dissociation of H2O2 on pristine plus nitrogen- and fluorine-doped Cu2O(111) surfaces via density functional theory to assess their efficacy as antimicrobial and anti-pollutant materials. It is found that H2O2 is chemisorbed on all surfaces with spontaneous dissociation into two OH species. Such dissociative adsorption is a result of charge transfer from the copper atom to H2O2, which activates the cleaving of the O-O bond. Further charge analysis revealed that charge transfer is most active in fluorine-doped Cu2O(111), which makes F- Cu2O(111) the most active surface in H2O2 adsorption and dissociation. Furthermore, this surface is found to promote the formation of H2O which could be of importance in other related reactions. Due to the weak interaction between fluorine and copper, it was observed that an extensive rearrangement of atoms occurred on the fluorine-doped Cu2O(111) upon H2O2 adsorption on the surface. This is in contrast to the nitrogen-doped surface, where the surface structure was maintained even after dissociative H2O2 adsorption. Our results point to the effective dissociation of H2O2 on doped Cu2O(111) and the efficient generation of reactive oxygen species (ROS), which are of significance in the degradation of bacteria, viruses, and organic pollutants.