NO dissociation on Cu(111) and Cu2O(111) surfaces: a density functional theory based study

作者：Padama A A B^*; Kishi H; Arevalo R L; Moreno J L V; Kasai H; Taniguchi M; Uenishi M; Tanaka H; Nishihata Y

来源：Journal of Physics: Condensed Matter , 2012, 24(17): 175005.

DOI：10.1088/0953-8984/24/17/175005

NO dissociation on Cu(111) and Cu2O(111) surfaces is investigated using spin-polarized density functional theory. This is to verify the possibility of using Cu-based catalyst for NO dissociation which is the rate limiting step for the NOx reduction process. The dissociation of molecularly adsorbed NO on the surface is activated for both cases. However, from the reaction path of the NO-Cu2O(111) system, the calculated transition state lies below the reference energy which indicates the possibility of dissociation. For the NO-Cu(111) system, the reaction path shows that NO desorption is more likely to occur. The geometric and electronic structure of the Cu2O(111) surface indicates that the surface Cu atoms stabilize themselves with reference to the O atom in the subsurface. The interaction results in modification of the electronic structure of the surface Cu atoms of Cu2O(111) which greatly affects the adsorption and dissociation of NO. This phenomenon further explains the obtained differences in the dissociation pathways of NO on the surfaces.

• 出版日期2012-5-2