TY - JOUR
T1 - CO adsorption on the CO-precovered Pt(111) surface characterized by density-functional theory
AU - Steckel, J A
AU - Eichler, Andreas
AU - Hafner, Juergen
N1 - Zeitschrift: Physical Review B - Condensed Matter and Materials Physics
Coden: PRBMD
Art-Nr: 085416
Affiliations: Institut für Materialphysik, Ctr. for Compl. Materials Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria; Natl. Energy Technology Laboratory, United States Department of Energy, P. O. Box 10940, Pittsburgh, PA, 15236-0940, United States
Adressen: Steckel, J.A.; Natl. Energy Technology Laboratory; United States Department of Energy; P. O. Box 10940 Pittsburgh, PA, 15236-0940, United States; email: [email protected]
Import aus Scopus: 2-s2.0-0141535302
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
PY - 2003
Y1 - 2003
N2 - Ab initio density-functional investigations of the gradual adsorption of increasing amounts of CO on partially precovered Pt(111) surfaces are presented. Our calculations show that up to precoverages as high as 0.5 monolayer (ML) CO, the adsorption energy is minimally influenced by lateral interactions and that adsorption of additional CO molecules remains an unactivated process. The saturation coverage is estimated to be ∼0.67 ML. Beyond this limit the adsorption energies are strongly reduced and substantial barriers against further adsorption are built up. For the high-coverage limit, we have examined several adsorption geometries proposed in the literature as well as a novel configuration. Energetic considerations, the calculated adsorption geometries, and the analysis of the calculated frequency spectra all favor a model with the c(√3 × 3) periodicity as proposed on the basis of the experimental data.
AB - Ab initio density-functional investigations of the gradual adsorption of increasing amounts of CO on partially precovered Pt(111) surfaces are presented. Our calculations show that up to precoverages as high as 0.5 monolayer (ML) CO, the adsorption energy is minimally influenced by lateral interactions and that adsorption of additional CO molecules remains an unactivated process. The saturation coverage is estimated to be ∼0.67 ML. Beyond this limit the adsorption energies are strongly reduced and substantial barriers against further adsorption are built up. For the high-coverage limit, we have examined several adsorption geometries proposed in the literature as well as a novel configuration. Energetic considerations, the calculated adsorption geometries, and the analysis of the calculated frequency spectra all favor a model with the c(√3 × 3) periodicity as proposed on the basis of the experimental data.
U2 - 10.1103/PhysRevB.68.085416
DO - 10.1103/PhysRevB.68.085416
M3 - Article
SN - 1098-0121
VL - 68
JO - Physical Review B
JF - Physical Review B
IS - 8
M1 - 085416
ER -