A density functional theory-based study on the dissociation of NO on a CuO(110) surface

Abstract

NO adsorption and dissociation on a CuO(110) surface are investigated using spin-polarized density functional theory calculations. We found that the dissociation of molecularly adsorbed NO is activated, with the transition state below the reference energy, indicating the possibility of dissociation. The interlayer distance between the two topmost layers contracted, indicating that the surface Cu atoms stabilize themselves with reference to the O atoms present in the subsurface. This leads to a modification of the electronic structure of the surface Cu atoms of Cu(110) which greatly affects the adsorption and dissociation of NO. Based on the results, CuO(110) shows similar characteristics to Cu₂O(110). Thus, we can generally say that copper oxide can be an efficient catalyst for NO dissociation regardless of whether the oxide is cuprous or cupric.