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Monte Carlo simulation of temperature-programmed desorption CO/Cu(110) and CO2/Cu(100) systems

Zakeri, K. H ; Sharif University of Technology | 2004

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  1. Type of Document: Article
  2. DOI: 10.1142/S0218625X04006037
  3. Publisher: 2004
  4. Abstract:
  5. 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 0 = 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 CO2 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 CO2 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 CO2/Cu(100) system
  6. Keywords:
  7. CO/Cu(110) ; CO2/Cu(100) ; Desorption ; Desorption activation energy ; Kinetics ; Monte Carlo simulation ; TPD
  8. Source: Surface Review and Letters ; Volume 11, Issue 2 , 2004 , Pages 137-143 ; 0218625X (ISSN)
  9. URL: https://www.worldscientific.com/doi/abs/10.1142/S0218625X04006037