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

Oksana Tsendra; A. Daniel Boese; Olexandr Isayev; Leonid Gorb; Andrea Michalkova Scott; Frances C. Hill; Mykola M. Ilchenko; Victor Lobanov; Danuta Leszczynska; Jerzy Leszczynski

doi:10.1039/C9RA07130J

Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces†

Oksana Tsendra,^ab A. Daniel Boese,

*^c Olexandr Isayev,^d Leonid Gorb,^ef Andrea Michalkova Scott,^g Frances C. Hill,^g Mykola M. Ilchenko,^f Victor Lobanov,^b Danuta Leszczynska^h and Jerzy Leszczynski

^a

Author affiliations

* Corresponding authors

^a Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 Lynch Street, P. O. Box 17910, Jackson, MS 39217, USA

^b Chuiko Institute of Surface Chemistry, National Academy of Sciences of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine

^c Institute of Chemistry, Physical and Theoretical Chemistry, University of Graz, Heinrichstrasse 28/IV, 8010 Graz, Austria
E-mail: Adrian_Daniel.Boese@uni-graz.at

^d UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA

^e HX5, LLC, Vicksburg, MS 39180, USA

^f Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150 Zabolotnogo St., Kyiv 03143, Ukraine

^g U. S. Army Engineer Research and Development Center (ERDC), Vicksburg, MS 39180, USA

^h Department of Civil and Environmental Engineering, Jackson State University, 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.

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Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces†

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

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