A DFT + U study of NO evolution at reduced CeO2(110).
نویسندگان
چکیده
NO adsorption, diffusion and reaction at reduced CeO2(110) were studied by density functional theory calculations. NO accommodated by O vacancies can readily diffuse via alternate NO2 formation and dissociation, facilitating N2O2 formation and subsequent reduction to N2. Rare earth ceria plays an important catalytic role in both static and dynamic ways by tuning the electron distribution in adsorbates and reacting molecules.
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عنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 16 32 شماره
صفحات -
تاریخ انتشار 2014