Ethanol adsorption on SrTiO3 surfaces

Abstract:

Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH<inf>3</inf>CH<inf>2</inf>OH, adsorption on the SrTiO<inf>3</inf> (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the Ti-O<inf>2</inf> face of the SrTiO<inf>3</inf> (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO<inf>3</inf> (001) surface with the former acting as a catalyst. © 2006 Wiley Periodicals, Inc.

Año de publicación:

2006

Keywords:

• electronic structure
• SrTiO surface 3
• Periodic LUC model
• ethanol
• Adsorption
• SrTiO3 surface

Fuente:

scopus