Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 3, Pages 1492-1505Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp407021v
Keywords
-
Funding
- Spanish MINECO [FIS2008-02238, CTQ2012-30751, CTQ-2010-14872/BQU]
- Generalitat de Catalunya [2009SGR1041, XRQTC]
- MINECO for a postdoctoral Juan de la Cierva grant [JCI-2010-06372]
- Ramon y Cajal program (MINECO, Spain)
- ICREA Academia award
Ask authors/readers for more resources
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 wurtzite ZnO, namely, the Zn- and O-terminated (0001) and (000 (1) over bar) polar surfaces and the nonpolar (10 (1) over bar0) and (11 (2) over bar0) 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 H-2 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available