TY - JOUR
T1 - Saturation of small supported metal clusters by adsorbed hydrogen. a computational study on tetrahedral models of Rh4, Ir4, and Pt4
AU - Petkov, Petko St
AU - Petrova, Galina P.
AU - Vayssilov, Georgi N.
AU - Rösch, Notker
PY - 2010/5/13
Y1 - 2010/5/13
N2 - With density functional calculations, we explored the successive adsorption of hydrogen on tetrahedrally shaped zeolite-supported M4 clusters (M = Rh, Ir, and Pt). Similarly to our earlier results for models of Ir 4, hydrogen adsorption on Rh4 and Pt4 causes an increase of the metal-metal distances. The type of metal strongly affects the adsorption energy of hydrogen, and the optimum H/M ratio varies with the metal, being ∼2 for Rh and ∼3 for Ir and Pt. As judged by the core-level shifts and atomic charges, Rh and Pt clusters are oxidized through interactions with the support and the hydrogen ligands, similarly to our earlier findings for Ir4.
AB - With density functional calculations, we explored the successive adsorption of hydrogen on tetrahedrally shaped zeolite-supported M4 clusters (M = Rh, Ir, and Pt). Similarly to our earlier results for models of Ir 4, hydrogen adsorption on Rh4 and Pt4 causes an increase of the metal-metal distances. The type of metal strongly affects the adsorption energy of hydrogen, and the optimum H/M ratio varies with the metal, being ∼2 for Rh and ∼3 for Ir and Pt. As judged by the core-level shifts and atomic charges, Rh and Pt clusters are oxidized through interactions with the support and the hydrogen ligands, similarly to our earlier findings for Ir4.
UR - http://www.scopus.com/inward/record.url?scp=77952077321&partnerID=8YFLogxK
U2 - 10.1021/jp1014274
DO - 10.1021/jp1014274
M3 - Article
AN - SCOPUS:77952077321
SN - 1932-7447
VL - 114
SP - 8500
EP - 8506
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 18
ER -