The adsorption of ammonia on a monolayer of Pd on Mo(110), Pd1ML/Mo(110), and multilayer Pd(111)/Mo(110) surfaces has been studied using low-energy electron diffraction (LEED), temperature-programmed desorption (TPD), and high-resolution electron energy loss spectroscopy (HREELS). A diffuse (2 × 2) LEED pattern has been observed for ammonia on the Pd1ML/Mo(110) surface. TPD measurements indicat...

Experimental and theoretical investigations of the oxidation reaction of CO to form carbon dioxide, catalyzed by size-selected Pd30 clusters soft-landed on MgO(100), are described. The consequences of pretreatment of the deposited clusters with molecular oxygen, O2, at a temperature of ∼370 K followed by annealing at around 450 K are explored. Subsequent to the above pretreatment stage, the sys...

This paper presents mass spectrometry measurements of the saturated adsorption of CO in the presence of coadsorbedH2O on gas phase gold cluster cations, Aun, n = 3–20, stored in a quadrupole ion trap. Initial mass spectra obtained at 150K for specific cluster ion sizes as a function of CO pressure and reaction time, indicate increased CO saturation levels correlated with the coadsorption of bac...

Relative stability of geometric magic-number gold nanoclusters with high point-group symmetry ((Ih), D(5h), O(h)) and size up to 3.5 nm, as well as structures obtained by global optimization using an empirical potential, is investigated using density functional theory (DFT) calculations. Among high-symmetry nanoclusters, our calculations suggest that from Au(147) to Au(923), the stability follo...

the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...

In this study, electronic structures of ground state of pure vanadium sub-nano clusters, Vn (n=2-5), and their interactions with small ligands for example CO and triplet O2 molecules are investigated by using density functional theory (DFT) calibration at the mPWPW91/QZVP level of theory. The favorable orientations of these ligands in interaction with pure vanadium sub-nano clusters were determ...