Investigating water-surface interactions using coupled cluster theory

The interaction between water and metal surfaces plays an important role in many areas of material science, including corrosion studies, catalysis, and electrochemistry. However, there are still open questions about the interaction between the surface and the water molecules. Currently, studies have been limited to first-principles density functional theory (DFT) calculations. Here, I present a study that uses coupled cluster theory (CCSD) to model the bonding between H2O and a range of surfaces, including a common gold surface. We will compare our CCSD results to both DFT and experimental results to help demonstrate the improvement CCSD offers in understanding these water-surface interactions.