2 research outputs found
Kinetic Monte Carlo simulation of molecular processes on supported metal particles
A general model is proposed to describe the kinetics of molecular reactions taking place on supported metal particles, which are deformed by the effect of temperature, through kinetic Monte Carlo simulations. The model is applied to the study of the CO oxidation reaction. The effects of adsorbate-adsorbate and adsorbate-metal interactions and of CO and metal atoms diffusion on the reaction window and the overall reaction rate are determined.Fil: Sales, Jose Luis. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - San Luis. Instituto de FĂsica Aplicada "Dr. Jorge AndrĂ©s Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias FĂsico Matemáticas y Naturales. Instituto de FĂsica Aplicada "Dr. Jorge AndrĂ©s Zgrablich"; ArgentinaFil: Gargiulo Almeida, MarĂa VerĂłnica. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - San Luis. Instituto de FĂsica Aplicada "Dr. Jorge AndrĂ©s Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias FĂsico Matemáticas y Naturales. Instituto de FĂsica Aplicada "Dr. Jorge AndrĂ©s Zgrablich"; ArgentinaFil: Zgrablich, G.. Universidad Nacional de San Luis; Argentin
Dynamic Effects of Promoters on Associative Desorption
The kinetics of the associative desorption of A2 in the presence of coadsorbed species B is studied under conditions of nonequilibrium using the analysis of thermal desorption spectra obtained via Monte Carlo simulation. The surface reaction is expected to be strongly influenced by the mobility of the adsorbed species B. Thus, the reaction A(s)+A(s)+B(s)→A2(g)+2s+B(s) is proposed where x indicates the adsorbed phase, and a surface site, and g denotes the gas phase. A rich variety of behaviors is found that depended on the interplay between the concentration of promoter species, the mobility of species A and B, and interparticle interactions.Fil: Sales, Jose Luis. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - San Juan. Instituto de EnergĂa ElĂ©ctrica. Universidad Nacional de San Juan. Facultad de IngenierĂa. Instituto de EnergĂa ElĂ©ctrica; ArgentinaFil: Uñac, Rodolfo Omar. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas; ArgentinaFil: Gargiulo Almeida, MarĂa VerĂłnica. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - San Juan. Instituto de EnergĂa ElĂ©ctrica. Universidad Nacional de San Juan. Facultad de IngenierĂa. Instituto de EnergĂa ElĂ©ctrica; ArgentinaFil: Zgrablich, G.. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentin