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

A theoretical study was carried out of NO and H2O co-adsorption on CumCon(2≤m+n≤7) clusters using density functional method. It can be found that doping H2O can generally promote activity of NO molecules except Co2NOH2O and Cu2CoH2O clusters. Co4NOH2O, CuCo4NOH2O and Cu2Co3NO clusters are much more stable than their neighbors, while CuCoNOH2O,Cu2CoNOH2O,Cu2Co2NOH2O,Cu4CoNOH2O,Cu3Co3NOH2O,Cu6CoNOH2O clusters display stronger chemical stability. Magnetic and electronic properties are also discussed. It turns out that the change of magnetic moment after H2O adsorption is affected not only by negative magnetic moments provided by NO and H2O, but also by the degree of spin polarization of Co atoms.