Abstract
We applied density-functional theory (DFT) to investigate the adsorption and dissociation of NO on Rh19 and Ni19 clusters with a double-icosahedral (DI) structure. The transition structures of the NO dissociating on the potential-energy surfaces were derived using the nudged-elastic-band (NEB) method. The adsorption energies of NO molecules on the rhombus-center region of DI clusters are -2.53 eV and -2.78 eV with the N-O bond elongated to 1.33 Å and 1.35 Å, respectively, on Ni 19 and Rh19, compared to 1.16 Å of the gaseous NO counterpart. The barriers to dissociation of N-O on both DI-Rh19 (Ea = 0.24 eV) and DI-Ni19 (Ea = 0.42 eV) clusters are small, indicating that the rhombus-center region of DI metal clusters might activate the scission of the N-O bond. To understand the interaction between these nanocluster catalysts and their adsorbates, we calculated the electronic properties including the local densities of states, orbital evolution of the adsorbates and interaction energies; the results indicate that a profound catalytic behavior for bond scission is observed in this unique rhombus-center region of DI metal-nanoclusters.
Original language | English |
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Pages (from-to) | 5393-5398 |
Number of pages | 6 |
Journal | Physical Chemistry Chemical Physics |
Volume | 16 |
Issue number | 11 |
DOIs | |
Publication status | Published - 2014 Mar 21 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry