N2O and NO2 formation on Pt(111): A density functional theory study

Robbie Burch, S.T. Daniells, Peijun Hu

Research output: Contribution to journalArticlepeer-review

48 Citations (Scopus)


Catalytic formation of N2O and NO2 were studied employing density functional theory with generalized gradient approximations, in order to investigate the microscopic reaction pathways of these catalytic processes on a Pt(111) surface. Transition states and reaction barriers for the addition of chemisorbed N or chemisorbed O to NO(ads) producing N2O and NO2, respectively, were calculated. The N2O transition state involves bond formation across the hcp hollow site with an associated reaction barrier of 1.78 eV. NO2 formation favors a fcc hollow site transition state with a barrier of 1.52 eV. The mechanisms for both reactions are compared to CO oxidation on the same surface. The activation of the chemisorbed NO and the chemisorbed N or O from the energetically stable initial state to the transition state are both significant contributors to the overall reaction barrier E-a, in contrast to CO oxidation in which the activation of the O-(ads) is much greater than CO(ads) activation. (C) 2002 American Institute of Physics.
Original languageEnglish
Pages (from-to)2902-2908
Number of pages7
JournalJournal of Chemical Physics
Volume117 (6)
Issue number6
Publication statusPublished - 08 Aug 2002

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics


Dive into the research topics of 'N2O and NO2 formation on Pt(111): A density functional theory study'. Together they form a unique fingerprint.

Cite this