Search for: time-dependent-density-functional-calculations
Adsorption of pollutant cations from their aqueous solutions on graphitic carbon nitride explored by density functional theory, Article Journal of Molecular Liquids ; Volume 260 , 15 June , 2018 , Pages 423-435 ; 01677322 (ISSN) ; Shamkhali, A. N ; Tafazzoli, M ; Parsafar, G ; Sharif University of Technology
Elsevier B.V 2018
In this study, adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) was investigated by density functional theory. The calculations indicated that N6 cavity surrounded by triazine units is the most probable adsorption site on this surface. The structural optimizations also predicted a planar surface for Cr3+, and Ni2+/g-C3N4 systems while the structure of the surface for other systems indicated a considerable distortion with strong dependency on the cation size. Also, g-C3N4 surface exhibited the high adsorption energies for Cr3+, As3+, and Sb3+ ions in the gas phase. However, formation energies of the metal-aquo complexes of these cations indicated...