Catalytic enhancement in dissociation of nitric oxide over rhodium and nickel small-size clusters: A DFT study

Chun Chih Chang, Jia-Jen Ho

Research output: Contribution to journalArticle

7 Citations (Scopus)

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 languageEnglish
Pages (from-to)5393-5398
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number11
DOIs
Publication statusPublished - 2014 Mar 21

Fingerprint

Rhodium
Nanoclusters
Adsorbates
nitric oxide
Nickel
rhodium
Adsorption
Density functional theory
Nitric Oxide
Metals
nickel
dissociation
density functional theory
nanoclusters
Potential energy surfaces
augmentation
cleavage
Electronic properties
adsorption
metal clusters

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Catalytic enhancement in dissociation of nitric oxide over rhodium and nickel small-size clusters : A DFT study. / Chang, Chun Chih; Ho, Jia-Jen.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 11, 21.03.2014, p. 5393-5398.

Research output: Contribution to journalArticle

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