Methanol adsorption on magnesium oxide surface with defects: a DFT study

M. M. BRANDA; R. M. FERULLO; P. G. BELELLI; N. J. CASTELLANI

SURFACE SCIENCE

Elsevier

Año: 2003 vol. 527 p. 89 - 99

0039-6028

The methanol adsorption on several defects of the magnesium oxide surface were studied. Structural and electronic 9 study with geometrical optimization and natural bond orbital (NBO) analysis were performed using a density func-study with geometrical optimization and natural bond orbital (NBO) analysis were performed using a density func- 10 tional theory (DFT) method. Oxygen and magnesium with different coordination numbers have very different reactivitytional theory (DFT) method. Oxygen and magnesium with different coordination numbers have very different reactivity 11 in this surface producing dissociated and non-dissociated species. These results are in agreement with infrared spec-in this surface producing dissociated and non-dissociated species. These results are in agreement with infrared spec- 12 troscopy observations where CH3OH,OCH 3 and OH species were found in defective MgO surfaces.troscopy observations where CH3OH,OCH 3 and OH species were found in defective MgO surfaces.