INVESTIGADORES
RANEA Victor Alejandro
artículos
Título:
DFT determination of ammonia adsorption configurations on the Pt{100}(1 x 1) surface at low coverage
Autor/es:
O.L. CORTÉS BRACHO ; V.A. RANEA ; I.M. IRURZUN ; R. IMBIHL; E.E. MOLA
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2011 vol. 505 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-atombinding to a surface Pt atom (a-NH3). We report an ammonia dimer stable at 0.22 and 0.33 ML withone 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 saturationcoverage for the a-state is 0.29 ML.
