DFT study of NO and H2O co-adsorption on CumCon(m+n=2∼7) clusters

Abstract A theoretical study was carried out of NO and H 2 O co-adsorption on Cu m Co n (2≤ m + n ≤7) clusters using density functional method. It can be found that doping H 2 O can generally promote activity of NO molecules except Co 2 NO H 2 O and Cu 2 Co H 2 O clusters. Co 4 NO H 2 O, CuCo 4 NO H 2 O and Cu 2 Co 3 NO clusters are much more stable than their neighbors, while CuCoNO H 2 O,Cu 2 CoNO H 2 O,Cu 2 Co 2 NO H 2 O,Cu 4 CoNO H 2 O,Cu 3 Co 3 NO H 2 O,Cu 6 CoNO H 2 O clusters display stronger chemical stability. Magnetic and electronic properties are also discussed. It turns out that the change of magnetic moment after H 2 O adsorption is affected not only by negative magnetic moments provided by NO and H 2 O, but also by the degree of spin polarization of Co atoms.