Acid properties of WOx/t-ZrO2 under hydrothermal environments: A periodic DFT study

► Acid properties of WOx/t-ZrO2 under hydrothermal environments were characterized. ► Surface hydration of t-ZrO2 can be readily obtained by the dissociative adsorption of water. ► Acid properties of WOx/t-ZrO2 can be tuned by varying surface hydrothermal environments.