Adsorption and dissociation of nitrous oxide on pristine and defective BeO and ZnO nanotubes: DFT studies

Autor:	Hamed Soleymanabadi, Zargham Bagheri, Maryam Nayebzadeh
Rok vydání:	2014
Předmět:	Molecular adsorption chemistry.chemical_compound Adsorption Chemistry Inorganic chemistry Molecule General Chemistry Activation energy Nitrous oxide Photochemistry Dissociation (chemistry) Oxygen vacancy
Zdroj:	Monatshefte für Chemie - Chemical Monthly. 145:1745-1752
ISSN:	1434-4475 0026-9247
Popis:	Adsorption of N2O on pristine and oxygen vacancy defect ZnO and BeO nanotubes was studied at the B3LYP and M06-2X levels of theory. It was found that this molecule can be used to repair the oxygen vacancy defects of these tubes. Adsorption energies of the dissociation of N2O on the defective BeO and ZnO nanotubes were calculated to be about 786.2 and 506.1 kJ/mol at the B3LYP level of theory, respectively. Molecular adsorption is barrierless, while the dissociative adsorptions have to overcome a small activation energy.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ae83efe906bed66d804e68f4acf2a7d9 https://doi.org/10.1007/s00706-014-1239-0 Zobrazit plný text záznamu Full text from SpringerLink