On the stabilization mechanisms of organic functional groups on ZnO surfaces

Autor:	Thomas Frauenheim, Andreia Luisa da Rosa, Ney H. Moreira, Adriel Domıinguez
Rok vydání:	2012
Předmět:	Liquid water Chemistry Binding energy Inorganic chemistry General Physics and Astronomy Ligands Adsorption Chemical physics Quantum Theory Thermodynamics Density functional theory Zinc Oxide Physical and Theoretical Chemistry Methane Water vapor
Zdroj:	Physical Chemistry Chemical Physics. 14:15445
ISSN:	1463-9084 1463-9076
DOI:	10.1039/c2cp42435e
Popis:	Density functional theory (DFT) calculations have been employed to investigate the interaction between ZnO-(101[combining macron]0) and (12[combining macron]10) surfaces and organic functional groups. We analyze the influence of the surface coverage on the geometries and binding energies under a dry environment. Our calculations show that coverages θ = 1 ML are favored under ligand-rich conditions and a dry environment. However, based on thermodynamic considerations we suggest that these ligands may not be stable against adsorption of liquid water and water vapor.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a41a051bfa4e2beefe2c25fb8cae2f9e https://doi.org/10.1039/c2cp42435e Zobrazit plný text záznamu