Robert Grybos

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The adsorption of NO molecules on small Pd(n) (n = 1-6) clusters has been studied using first-principles density-functional theory. Three adsorption sites were considered: vertex (on-top), bridge, and hollow. Adsorption is strong, ranging from 2 to 3 eV. In all cases NO adsorbs in a bent configuration. Calculated shifts in N-O bond vibration frequencies(More)
The adsorption of NO molecules on Pd(n) clusters of varying size (n=1-6) located in the main channel of mordenite and the interaction of the metallic clusters with the zeolitic framework were investigated using ab initio density-functional calculations under periodic boundary conditions. The supported clusters are created by binding Pd(n) (2+) cations to(More)
Ab initio density functional calculations of the structural and electronic properties of V(2)O(5) bulk and its low-index surfaces are presented. For the bulk oxide and the (010) surface (the natural cleavage plane) a good agreement with experiment and with earlier ab initio calculations is found. For the first time, the investigations are extended to other(More)
Periodic DFT calculations have been performed on molybdenum(VI) oxide species supported on the hydroxylated amorphous silica surface. The Mo grafting site has been investigated systematically for the type of silanol (geminate, vicinal, isolated or in a nest) accessible on the surface, as well as its effect on H-bond formation and stabilization, with the(More)
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