In this study, a strategy has been provided for the preparation of silica nano hollow spheres and its functionalization with the thiol group. Scanning electron microscopy, energy dispersive spectroscopy, X-ray diffraction, N-2 adsorption and Fourier transform infrared spectroscopy have been used to characterize the structure of nanoparticles before and after functionalization. This new synthesized nano hollow sphere was applied to remove heavy toxic metals such as Hg2+, Pb2+ and Cd2+ from water samples. The effect of initial concentration of heavy metals and interaction time were investigated in batch mode. In order to determine the best fit model for each system, non-linear regressions was carried out. For this, three error functions were applied to predict the optimum model. The goodness of fit of experimental data was observed with Sips and Redlich-Peterson isotherms. The pseudo-second order kinetic model represented our experimental data very well. Adsorption data showed that the adsorption capacity of thiol functionalized silica nano hollow sphere (thiol-SNHS) for Hg2+ is higher than Pb2+ and Cd2+. (c) 2011 Elsevier B.V. All rights reserved.