Adsorption of nitrogen-containing compounds on hydroxylated alpha-quartz surfaces

摘要

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) alpha -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 alpha -quartz surfaces are derived. While TNT and DNT are preferably adsorbed on the (001) surface of alpha -quartz, NTO is rather located on both alpha -quartz surfaces.