TY - JOUR
T1 - Adsorption of NO on rhodium and palladium clusters
T2 - A density functional study
AU - Endou, Akira
AU - Yamauchi, Ryo
AU - Kubo, Momoji
AU - Stirling, András
AU - Miyamoto, Akira
PY - 1997/10
Y1 - 1997/10
N2 - DFT calculations for the adsorption of NO on M2 and MO (M = Rh, Pd) clusters are presented. NO is adsorbed in a bridge position on M 2 (M-NO-M) and in a bent configuration on MO (OM-NO). The adsorption energy is larger for rhodium. The overall charge transfer is a back donation of electrons to the adsorbate which leads to an increase of the NO bond. The adsorption energy is smaller when the metal is oxidized as MO.
AB - DFT calculations for the adsorption of NO on M2 and MO (M = Rh, Pd) clusters are presented. NO is adsorbed in a bridge position on M 2 (M-NO-M) and in a bent configuration on MO (OM-NO). The adsorption energy is larger for rhodium. The overall charge transfer is a back donation of electrons to the adsorbate which leads to an increase of the NO bond. The adsorption energy is smaller when the metal is oxidized as MO.
KW - Density functional calculations
KW - NO adsorption
KW - Palladium
KW - Rhodium
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U2 - 10.1016/S0169-4332(97)00202-X
DO - 10.1016/S0169-4332(97)00202-X
M3 - Article
AN - SCOPUS:0031250376
SN - 0169-4332
VL - 119
SP - 318
EP - 320
JO - Applied Surface Science
JF - Applied Surface Science
IS - 3-4
ER -