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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Detalles Bibliográficos
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
Descripción
Sumario: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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