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Carbon nanostructures are of great importance in scientific and industrial research. Two case of the important two-dimensional carbon nanostructures are graphitic carbon nitride (g-C3N4) and graphene. In the first part of this work, adsorption of important heavy metal cations including Hg+2, Ag+, Cr+3, Pb+2, Cu+2, Ni+2, Cd+2, Tl+, Sb+3, Zn+2 and As+3 on the surface of (g-C3N4) was investigated by density functional theory (DFT). The main purpose of this theoretical study is to evaluate the ability of g-C3N4 to adsorb pollutant cations. The most prominent result of this work was the ability of g-C3N4 for effective adsorption of As+3 and Sb+3 ions from aqeous solutions. Also, another...