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
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
Journal title :
Surface Science
