Theoretical analysis of adsorption of various compounds onto hydrophilic and hydrophobic silicas compared to activated carbons

The aim of this study was to analyze various theoretical models (clusters, systems with periodic boundary conditions) and methods, which could be applied to investigate the adsorption phenomena and for better interpretation of the experimental data. The density functional theory (DFT) and semiempir...

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Autor principal:	V. M. Gun'ko
Formato:	Artigo
Lenguaje:	Inglês
Publicado:	Chuiko Institute of Surface Chemistry of NAS of Ukraine 2019-11-01
Colección:	Хімія, фізика та технологія поверхні
Materias:	quantum chemical methods ab initio and DFT methods semiempirical methods silica models activated carbon models adsorption models
Acceso en línea:	https://cpts.com.ua/index.php/cpts/article/view/519
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