Density-functional study for the NOx (x = 1, 2) dissociation mechanism on the Cu(1 1 1) surface

Mei Yin Yen, Jia Jen Ho*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)


Spin-polarized density functional theory calculation is employed to study the adsorption and dissociation of NO2 molecule on Cu(1 1 1) surface. It is shown that the most favorable adsorption structure is the NO2 (T,T-O-,O′-nitrito) configuration which has an adsorption energy of -1.49 eV. The barriers for step-wise NO2 dissociation reaction, NO 2(g) → N(a) + 2O(a), are 1.05 (for O-N-O bond activation), and 2.08 eV (for N-O bond activation), respectively, and the entire process is 0.6 eV exothermic. The energetics of single N-O dissociation with and without the presence of N atom or O atom on the surface are also calculated. The results indicate that in the presence of O atom on Cu(1 1 1) surface would raise the N-O dissociation barrier, whereas in the presence of N atom decrease it. The interaction nature between adsorbates and substrate is analyzed by the local density of states (LDOS) calculation.

Original languageEnglish
Pages (from-to)300-306
Number of pages7
JournalChemical Physics
Issue number3
Publication statusPublished - 2010 Aug 3


  • Cu(1 1 1)
  • DFT
  • NO decomposition
  • Potential energy surface

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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