Artículo

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

Branda, Maria MartaIcon ; Ferullo, RicardoIcon ; Belelli, Patricia GabrielaIcon ; Castellani, Norberto JorgeIcon
Fecha de publicación: 03/2003
Editorial: Elsevier Science
Revista: Surface Science
ISSN: 0039-6028
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

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.
Palabras clave: ALCOHOLS , CATALYSIS , DENSITY FUNCTIONAL CALCULATIONS , MAGNESIUM OXIDES , PHYSICAL ADSORPTION , SURFACE ELECTRONIC PHENOMENA (WORK FUNCTION, SURFACE POTENTIAL, SURFACE STATES, ETC.) , SURFACE STRUCTURE, MORPHOLOGY, ROUGHNESS, AND TOPOGRAPHY
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/96909
URL: https://www.sciencedirect.com/science/article/pii/S0039602803000104
DOI: https://doi.org/10.1016/S0039-6028(03)00010-4
Colecciones
Articulos(INQUISUR)
Articulos de INST.DE QUIMICA DEL SUR
Citación
Branda, Maria Marta; Ferullo, Ricardo; Belelli, Patricia Gabriela; Castellani, Norberto Jorge; Methanol adsorption on magnesium oxide surface with defects: A DFT study; Elsevier Science; Surface Science; 527; 1-3; 3-2003; 89-99
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