NO(2) dissociation on Ag(111) revisited by theory.
NO(2) dissociation on Ag(111) is investigated with first-principles calculations. For single NO(2) 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.
Hellman
Anders
A
Competence Centre for Catalysis, Chalmers University of Technology, Göteborg, Sweden. ahell@fy.chalmers.se
Panas
Itai
I
Grönbeck
Henrik
H