MONTE CARLO SIMULATION OF TEMPERATURE-PROGRAMMED DESORPTION CO/Cu(110) AND CO2/Cu(100) SYSTEMS

Abstract

In this investigation, we have studied the kinetics and mechanism of desorption of CO from the Cu (110) surface using a new Monte Carlo simulation and putting emphasis on high order lateral interaction. According to our simulated TPD spectra, for β=10 K/s the maximum desorption rate occurs at Tm=218.6 K. Furthermore, analysis of simulated TPD spectra of CO desorption shows that it is strongly lateral-interactive and results an activation energy of CO desorption from Cu (110) that is Ed=66.6 Kj/mol. These simulated results are compared with other reported results and show excellent agreement. After that we have investigated the kinetics and mechanism of desorption of CO 2 from the Cu (100) surface using a Monte Carlo simulation. According to our simulated TPD spectra, for β=0.5 K/s the maximum desorption rate occurs at Tm=89.7 K. Analysis of simulated TPD spectra of CO 2 desorption shows that it is not strongly lateral-interactive and results in an activation energy of CO desorption from Cu (100) that is Ed=25.2 Kj/mol. Finally, the CO / Cu (110) system is compared with the CO 2/ Cu (100) system.