INVESTIGADORES
DIEZ Veronica Karina
artículos
Título:
Adsorption of 2-propanol on MgO Surface: A Combined Experimental and Theoretical Study
Autor/es:
SILVIA A. FUENTE; C.A. FERRETTI; NICOLÁS F. DOMANCICH; V.K. DÍEZ; C.R. APESTEGUÍA; J.I. DI COSIMO; RICARDO M. FERULLO; NORBERTO J. CASTELLANI
Revista:
APPLIED SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2015 vol. 327 p. 268 - 276
ISSN:
0169-4332
Resumen:
The adsorption of 2-propanol (or isopropanol) on MgO was studied using infrared
(IR) spectroscopy and density functional theory (DFT) simulations. The analysis of IR
spectra indicates that the molecule can adsorb either molecularly or dissociatively. DFT
calculations show that the adsorption mode depends on the active site of the catalyst.
While on perfect terrace it adsorbs non-dissociatively, on edge and on three-fold
coordinated O anion (O-corner sites) the adsorption occurs dissociatively by breaking
the O-H bond without activation barrier giving 2-propoxide and a surface hydroxyl
group. Calculations also suggest that vacant oxygen centers on terrace, edge and corner
are also possible sites for non-dissociative adsorption. On Mg ions located at corners the
adsorption is strong but non-dissociative, while on a Mg vacancy at the same position
the molecule easily dissociates. Frequency modes are also calculated and compared in
detail with experimental IR spectra.