MOLECULAR-DYNAMICS SIMULATION OF THE STRUCTURE OF THE CATALYTIC-SYSTEM LA2O3-GAMMA-AL2O3

Authors
ALVAREZ LJ SANZ JF CAPITAN MJ ODRIOZOLA JA
Citation
Lj. Alvarez et al., MOLECULAR-DYNAMICS SIMULATION OF THE STRUCTURE OF THE CATALYTIC-SYSTEM LA2O3-GAMMA-AL2O3, Journal of molecular structure. Theochem, 106, 1993, pp. 161-166
Citations number
17
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
106
Year of publication
1993
Pages
161 - 166
Database
ISI
SICI code
0166-1280(1993)106:<161:MSOTSO>2.0.ZU;2-A
Abstract
Molecular dynamics simulations of the catalytic system constituted by La2O3 supported on gamma-Al2O3 are reported. Our calculations show tha t increasing the lanthanum concentration in the solid causes a lowerin g of the vibrational frequencies associated with the Al-O stretch, in qualitative agreement with experiment.