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.