A DFT + U study of NO evolution at reduced CeO2(110)

Literature Information

Publication Date 2014-06-30
DOI 10.1039/C4CP02235A
Impact Factor 3.676
Authors

Guanzhong Lu


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Abstract

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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Contents list

Front/Back Matter

DOI: 10.1039/C9OB90095K

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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