Investigating catechol adsorption to the ZnO (1010) surface with and without an oxygen vacancies using the DFT-D2 method

Key Points

• The aim is to investigate how catechol interacts with ZnO surfaces, focusing on the role of oxygen vacancies.
• Utilized DFT-D2 method for calculations
• Compared adsorption on ZnO (1010) and ZnOv (101̄0) surfaces
• Schematic representation to illustrate molecule interactions
• Catechol adsorbs differently on ZnO compared to ZnOv surfaces
• Oxygen vacancies significantly influence the adsorption strength
• Understanding adsorption helps in optimizing ZnO for various applications