Density functional study of CO and NO adsorption on Ni-doped MgO(100)
نویسندگان
چکیده
منابع مشابه
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 NiO(100) and Ni-doped MgO(100). Here we compare the results of a theoretical model of the Ni-doped MgO(100) surface with experimental results on NiO(100), which introduces some uncertainty into a qu...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3340506