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

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...

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Autores principales: Tsendra, Oksana, Boese, A. Daniel, Isayev, Olexandr, Gorb, Leonid, Scott, Andrea Michalkova, Hill, Frances C., Ilchenko, Mykola M., Lobanov, Victor, Leszczynska, Danuta, Leszczynski, Jerzy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9074934/
https://www.ncbi.nlm.nih.gov/pubmed/35540615
http://dx.doi.org/10.1039/c9ra07130j
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author Tsendra, Oksana
Boese, A. Daniel
Isayev, Olexandr
Gorb, Leonid
Scott, Andrea Michalkova
Hill, Frances C.
Ilchenko, Mykola M.
Lobanov, Victor
Leszczynska, Danuta
Leszczynski, Jerzy
author_facet Tsendra, Oksana
Boese, A. Daniel
Isayev, Olexandr
Gorb, Leonid
Scott, Andrea Michalkova
Hill, Frances C.
Ilchenko, Mykola M.
Lobanov, Victor
Leszczynska, Danuta
Leszczynski, Jerzy
author_sort Tsendra, Oksana
collection PubMed
description 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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spelling pubmed-90749342022-05-09 Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces Tsendra, Oksana Boese, A. Daniel Isayev, Olexandr Gorb, Leonid Scott, Andrea Michalkova Hill, Frances C. Ilchenko, Mykola M. Lobanov, Victor Leszczynska, Danuta Leszczynski, Jerzy RSC Adv Chemistry 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. The Royal Society of Chemistry 2019-11-07 /pmc/articles/PMC9074934/ /pubmed/35540615 http://dx.doi.org/10.1039/c9ra07130j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Tsendra, Oksana
Boese, A. Daniel
Isayev, Olexandr
Gorb, Leonid
Scott, Andrea Michalkova
Hill, Frances C.
Ilchenko, Mykola M.
Lobanov, Victor
Leszczynska, Danuta
Leszczynski, Jerzy
Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces
title Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces
title_full Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces
title_fullStr Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces
title_full_unstemmed Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces
title_short Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces
title_sort adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9074934/
https://www.ncbi.nlm.nih.gov/pubmed/35540615
http://dx.doi.org/10.1039/c9ra07130j
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