Adsorption of water on NaNO3(0Â 0Â 1) surface from first-principles calculations

► We study the adsorption of water monomer, water clusters on NaNO3(0 0 1) surface. ► Single water molecule is more likely to locate on the bridge site. ► A water chain is formed for 1 ML water adsorption on NaNO3(0 0 1) surface. ► A 14-membered water ring is formed for 1.5 ML adsorption on NaNO3(0 0 1) surface. ► Our estimated νO-H will have blueshift with decreased water coverage.