Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/186195
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Hydroxyl identification on ZnO by infrared spectroscopies: Theory and experiments |
Autor: | Viñes, Francesc; Iglesias Juez, Ana CSIC ORCID; Fernández, M. | Fecha de publicación: | 23-ene-2014 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry C 118(3): 1492-1505 (2014) | Resumen: | Herein, we present a thorough density functional study combining experiments on ZnO nanostructures aimed at the identification, by means of infrared (IR) spectroscopies, of hydroxyl and hydride species formed on the most stable low-index Miller surfaces of würtzite ZnO, namely, the Zn-and O-terminated (0001) and (0001Ì...) polar surfaces and the nonpolar (101Ì...0) and (112Ì...0) surfaces. The Perdew-Burke-Ernzerhof functional was employed in periodic slab calculations, all possible H and OH adsorption modes were studied at medium and full coverages, and IR spectra were simulated for the most favorable situations. This information was used to model the most likely surface arrangements upon exposure to either H2 or H2O. IR experiments on ZnO surfaces and nanoparticles are discussed based on the calculated adsorption energy values and simulated IR spectra. This study emphasizes the detailed assignment of OH moieties with the help of IR spectra and their interpretation as fingerprints of surface morphology, allowing for a consistent interpretation of the stability of water adlayers and their corresponding vibrational fingerprints as a function of coverage, low-index Miller surface, and hydrogen source. | Versión del editor: | https://doi.org/10.1021/jp407021v | URI: | http://hdl.handle.net/10261/186195 | DOI: | 10.1021/jp407021v | ISSN: | 1932-7447 | E-ISSN: | 1932-7455 |
Aparece en las colecciones: | (ICP) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
38
checked on 13-abr-2024
WEB OF SCIENCETM
Citations
37
checked on 16-feb-2024
Page view(s)
156
checked on 19-abr-2024
Download(s)
20
checked on 19-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.