Monte Carlo simulations of temperature-programmed desorption of CO from Rh(111)

1992 ◽  
Vol 88 (16) ◽  
pp. 2401 ◽  
Author(s):  
Paulo E. Araya
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Temperature Programmed Desorption ◽  
Temperature Programmed

Analysis of TPD Spectra on Semiconductor Surfaces by Monte Carlo Simulations

1995 ◽  
Vol 399 ◽  
Author(s):  
Rajesh Venkataramani ◽  
Klavs F. Jensen
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Systematic Approach ◽  
Nearest Neighbor ◽  
Temperature Programmed Desorption ◽  
Experimental Results ◽  
Semiconductor Surfaces ◽  
Surface Reconstructions ◽  
Temperature Programmed

ABSTRACTThis work aims to provide a systematic approach for deriving desorption mechanisms on semiconductor surfaces from a coupling of temperature programmed desorption (TPD) experiments and Monte Carlo (MC) simulations. MC simulations are used to evaluate different desorption schemes to identify mechanisms consistent with experimental results. Effects of nearest neighbor interactions, island formation, and surface reconstructions are quantified through the simulations. Methyl desorption from Ga-rich GaAs is used as a case study to illustrate the MC procedure for interpretation of TPD spectra.

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

2004 ◽  
Vol 11 (02) ◽  
pp. 137-143 ◽  
Author(s):  
KH. ZAKERI ◽  
A. DASHTI
Keyword(s):  
Activation Energy ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Excellent Agreement ◽  
Temperature Programmed Desorption ◽  
High Order ◽  
Kinetics And Mechanism ◽  
Lateral Interaction ◽  
Desorption Rate ◽  
Temperature Programmed

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.

scholarly journals Engineering of TMDC-OSC Hybrid Interfaces: The Thermodynamics of Unitary and Mixed Acene Monolayers on MoS2

2020 ◽  
Author(s):  
Stefan R. Kachel ◽  
Pierre Martin Dombrowski ◽  
Tobias Breuer ◽  
Michael Gottfried ◽  
Gregor Witte
Keyword(s):  
Monte Carlo ◽  
Molecular Mobility ◽  
Temperature Programmed Desorption ◽  
Model System ◽  
Desorption Kinetics ◽  
Temperature Programmed ◽  
Kinetics Of

Here, we use temperature-programmed desorption (TPD) and Monte Carlo (MC) simulations<br>of TPD traces to characterize the desorption kinetics of pentacene (PEN) and perfluoropentacene (PFP) on MoS2 as a model system for OSCs on TMDCs. We show that the monolayers of PEN and PFP are thermally stabilized compared to their multilayers, which allows to prepare nominal monolayers by selective desorption of multilayers. This stabilization is, however, caused by entropy due to a high molecular mobility rather than an enhanced molecule-substrate bond. Consequently, the nominal monolayers are not densely packed films.

scholarly journals Micro-Kinetic Modelling of CO-TPD from Fe(100)—Incorporating Lateral Interactions

Catalysts ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 310 ◽  
Author(s):  
Thobani Gambu ◽  
R. Abrahams ◽  
Eric van Steen
Keyword(s):  
Monte Carlo ◽  
Kinetic Modelling ◽  
Kinetic Monte Carlo ◽  
Mean Field ◽  
Temperature Programmed Desorption ◽  
Lateral Interactions ◽  
Field Techniques ◽  
Co Dissociation ◽  
The Mean ◽  
Temperature Programmed

The experimentally determined temperature programmed desorption profile of CO from Fe(100) is characterized by four maxima, i.e., α1-CO, α2-CO, α3-CO, and β-CO (see e.g., Moon et al., Surf. Sci. 1985, 163, 215). The CO-TPD profile is modeled using mean-field techniques and kinetic Monte Carlo to show the importance of lateral interactions in the appearance of the CO-TPD-profile. The inclusion of lateral interactions results in the appearance of a new maximum in the simulated CO-TPD profile if modeled using the mean-field, quasi-chemical approach or kinetic Monte Carlo. It is argued that α2-CO may thus originate from lateral interactions rather than a differently bound CO on Fe(100). A detailed sensitivity analysis of the effect of the strength of the lateral interactions between the species involved (CO, C, and O), and the choice of the transition state, which affects the activation energy for CO dissociation, and the energy barrier for diffusion on the CO-TPD profile is presented.

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