Monte Carlo Simulation of CO Desorption from Fe(100)

Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (3): 440.

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Monte Carlo Simulation of CO Desorption from Fe(100)

FU Gang, XIA Wen-Sheng, WAN Hui-Lin, ZHANG Qian-Er

Department of Chemistry, Institute of Physical Chemistry, State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen, 361005

Received:1998-03-31 Online:1999-03-24 Published:1999-03-24

Abstract

Abstract: On the basis of bridgelike model, temperatureprogrammed desorption(TPD) spectrum for CO parallel adsorption on Fe(100) surfaces is simulated by Monte Carlo method, which is combined with bondorder conservation Morse potential(BOCMP) approach. The surface reaction process and metaladsorbate(MA) and adsorbateadsorbate(AA) interactions were considered in this simulation. The results are agreement with those observed experimentally. In addition, the effect of CO dissociation and desorption on TPD spectra is also discussed.

Key words: Monte Carlo arithmetic, Bond order conservation Morse potential(BOCMP), Parallel adsorption

CLC Number:

O647.3

TrendMD:

FU Gang, XIA Wen-Sheng, WAN Hui-Lin, ZHANG Qian-Er . Monte Carlo Simulation of CO Desorption from Fe(100)[J]. Chem. J. Chinese Universities, 1999, 20(3): 440.

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Monte Carlo Simulation of CO Desorption from Fe(100)

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