Details
| Original language | English |
|---|---|
| Pages (from-to) | 21-25 |
| Number of pages | 5 |
| Journal | Chemical physics letters |
| Volume | 505 |
| Issue number | 1-3 |
| Early online date | 4 Feb 2011 |
| Publication status | Published - 21 Mar 2011 |
Abstract
DFT is used to determine the ammonia adsorption configurations at low coverage on the Pt{1 0 0}-(1 × 1) surface. At 0.11 and 0.22 ML ammonia molecules adsorb in the on-top configuration with the N-atom binding to a surface Pt atom (α-NH3). We report an ammonia dimer stable at 0.22 and 0.33 ML with one molecule adsorbed in the α-state and a second one bonded via H-bond to the first molecule (β-state). At 0.33 ML the monomer and dimer coadsorption is the preferred configuration. The estimated saturation coverage for the α-state is 0.29 ML.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Chemical physics letters, Vol. 505, No. 1-3, 21.03.2011, p. 21-25.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - DFT determination of ammonia adsorption configurations on the Pt{1 0 0}-(1 × 1) surface at low coverage
AU - Cortés Bracho, O. L.
AU - Ranea, V. A.
AU - Irurzun, I. M.
AU - Imbihl, R.
AU - Mola, E. E.
N1 - Funding Information: This work was supported by Consejo de Investigaciones Científicas y Técnicas (CONICET), Agencia Nacional de Promoción Científica y Tecnológica (ANPCyT) PICT 06 31995 and Universidad Nacional de La Plata. The authors thank to Dr. E.A. Bea for preliminary contributions in these topic.
PY - 2011/3/21
Y1 - 2011/3/21
N2 - DFT is used to determine the ammonia adsorption configurations at low coverage on the Pt{1 0 0}-(1 × 1) surface. At 0.11 and 0.22 ML ammonia molecules adsorb in the on-top configuration with the N-atom binding to a surface Pt atom (α-NH3). We report an ammonia dimer stable at 0.22 and 0.33 ML with one molecule adsorbed in the α-state and a second one bonded via H-bond to the first molecule (β-state). At 0.33 ML the monomer and dimer coadsorption is the preferred configuration. The estimated saturation coverage for the α-state is 0.29 ML.
AB - DFT is used to determine the ammonia adsorption configurations at low coverage on the Pt{1 0 0}-(1 × 1) surface. At 0.11 and 0.22 ML ammonia molecules adsorb in the on-top configuration with the N-atom binding to a surface Pt atom (α-NH3). We report an ammonia dimer stable at 0.22 and 0.33 ML with one molecule adsorbed in the α-state and a second one bonded via H-bond to the first molecule (β-state). At 0.33 ML the monomer and dimer coadsorption is the preferred configuration. The estimated saturation coverage for the α-state is 0.29 ML.
UR - http://www.scopus.com/inward/record.url?scp=79952576490&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.02.001
DO - 10.1016/j.cplett.2011.02.001
M3 - Article
AN - SCOPUS:79952576490
VL - 505
SP - 21
EP - 25
JO - Chemical physics letters
JF - Chemical physics letters
SN - 0009-2614
IS - 1-3
ER -