NO2 dissociation on Ag(111) revisited by theory
Journal article, 2008

NO2 dissociation on Ag(111) is investigated with first-principles calculations. For single NO2 molecules, a high adsorption potential energy is found to prohibit dissociation. This result is surprising as experiments indicate dissociation at low temperatures. Neither entropy effects nor irregularities in the potential energy surface can remedy the discrepancy. Instead it is proposed that collective Eley-Rideal type of reaction mechanisms can drive the dissociation.

Author

Anders Hellman

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Itai Panas

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 128 10 104704-

Subject Categories

Atom and Molecular Physics and Optics

Other Physics Topics

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1063/1.2832303

More information

Created

10/7/2017