Title of article
Methanol adsorption on magnesium oxide surface with defects: a DFT study
Author/Authors
Branda، نويسنده , , M.M and Ferullo، نويسنده , , R.M and Belelli، نويسنده , , P.G and Castellani، نويسنده , , N.J، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2003
Pages
11
From page
89
To page
99
Abstract
The methanol adsorption on several defects of the magnesium oxide surface were studied. Structural and electronic study with geometrical optimization and natural bond orbital (NBO) analysis were performed using a density functional theory (DFT) method. Oxygen and magnesium with different coordination numbers have very different reactivity in this surface producing dissociated and non-dissociated species. These results are in agreement with infrared spectroscopy observations where CH3OH, OCH3 and OH species were found in defective MgO surfaces.
Keywords
alcohols , Surface potential , surface structure , morphology , Surface states , and topography , Roughness , Density functional calculations , Catalysis , physical adsorption , Surface electronic phenomena (work function , Magnesium oxides , etc.)
Journal title
Surface Science
Serial Year
2003
Journal title
Surface Science
Record number
1683003
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