Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces
Oksana Tsendra1,2, A Daniel Boese3, Olexandr Isayev4
1Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University 1400 Lynch Street, P. O. Box 17910 Jackson MS 39217 USA.
Abstract:
Adsorption energies of various nitrogen-containing compounds (specifically, 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAn), and 3-nitro-1,2,4-triazole-5-one (NTO)) on the hydroxylated (001) and (100) α-quartz surfaces are computed. Different density functionals are utilized and both periodic as well as cluster approaches are applied. From the adsorption energies, partition coefficients on the considered α-quartz surfaces are derived. While TNT and DNT are preferably adsorbed on the (001) surface of α-quartz, NTO is rather located on both α-quartz surfaces.
