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- 104704Subject Categories
Atom and Molecular Physics and Optics
Other Physics Topics
Theoretical Chemistry
Condensed Matter Physics
DOI
10.1063/1.2832303