Understanding cement hydration of cemented paste backfill: DFT study of water adsorption on tricalcium silicate (111) surface

Understanding cement hydration is of crucial importance for the application of cementitious materials, including cemented paste backfill. In this work, the adsorption of a single water molecule on an M ₃ -C ₃ S (111) surface is investigated using density functional theory (DFT) calculations. The adsorption energies for 14 starting geometries are calculated and the electronic properties of the reaction are analysed. Two adsorption mechanisms, molecular adsorption and dissociative adsorption, are observed and six adsorption configurations are found. The results indicate that spontaneous dissociative adsorption is energetically favored over molecular adsorption. Electrons are transferred from the surface to the water molecule during adsorption. The density of states (DOS) reveals the bonding mechanisms between water and the surface. This study provides an insight into the adsorption mechanism at an atomic level, and can significantly promote the understanding of cement hydration within such systems.