NO2 dissociation on Ag(111) revisited by theory
Artikel i vetenskaplig tidskrift, 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.

Författare

Anders Hellman

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Itai Panas

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Journal of Chemical Physics

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

Vol. 128 10 104704-

Ämneskategorier

Atom- och molekylfysik och optik

Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1063/1.2832303