Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(110):CuO and Cu2O(111):CuO surfaces

Autor:	Isabela C. Man, V. Pârvulescu, Stefan Gabriel Soriga
Rok vydání:	2014
Předmět:	Inorganic chemistry General Physics and Astronomy London dispersion force chemistry.chemical_compound symbols.namesake Aniline Adsorption chemistry Bromobenzene symbols Molecule Physical chemistry Density functional theory Physical and Theoretical Chemistry van der Waals force Adsorption energy
Zdroj:	Chemical Physics Letters. 604:38-45
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2014.04.043
Popis:	Calculations of adsorption energies of bromobenzene and aniline on Cu 2 O(1 1 0):CuO and (1 1 1):CuO surfaces are of importance in investigations of e.g. C–N cross-coupling reactions. The present study, based on the density functional theory (DFT), proves that the van der Waals forces are important components of the total adsorption energies for these systems. On (1 1 0):CuO the dispersion forces are the dominant interactions, while on (1 1 1):CuO surface, the molecules chemisorb stronger and the dispersion forces contribute less to the total adsorption energy. In comparison with (1 1 0), the (1 1 1):CuO surface strongly distort after adsorption, which contributes as well to the total adsorption energy.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7adc7c310c652362db748b4c3cb2d684 https://doi.org/10.1016/j.cplett.2014.04.043 Zobrazit plný text záznamu Full Text from ScienceDirect