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Density functional study of CO and NO adsorption on Ni-doped MgO 100

The adsorption of small molecules such as NO or CO on surfaces of magnetic oxides containing transition metals is difficult to model by current density functional approximations. Two such oxides are NiO͑100͒ and Ni-doped MgO͑100͒. Here we compare the results of a theoretical model of the Ni-doped MgO͑100͒ surface with experimental results on NiO͑100͒, which introduces some uncertainty into a quantitative theory...