Adsorption of Atomic Oxygen and Nitrogen at β-Cristobalite (100): A Density Functional Theory Study
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چکیده
منابع مشابه
Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles
Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2005
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp044064y