INVESTIGADORES
IRURZUN isabel Maria
artículos
Título:
DFT determination of ammonia adsorption configurations on the Pt{100}(1 x 1) surface at low coverage
Autor/es:
O. L. CORTES BRACHO; V. A. RANEA; I. M. IRURZUN; E. E. MOLA
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2011 p. 21 - 25
ISSN:
0009-2614
Resumen:
DFT is used to determine the ammonia adsorption configurations at low coverage on the Pt{100}(1 x 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 (a-NH3). We report an ammonia dimer stable at 0.22 and 0.33 ML with one molecule adsorbed in the a-state and a second one bonded via H-bond to the first molecule (b-state). At 0.33 ML the monomer and dimer coadsorption is the preferred configuration. The estimated saturation coverage for the a-state is 0.29 ML.
