Monte Carlo simulation of CO desorption from Fe(100)

On the basis of bridge-like model, temperature-programmed desorption(TPD) s pectrum for CO parallel adsorption on Fe(100) surfaces is simulated by Mont e Carlo method, which is combined with bond-order conservation-Morse potent ial(BOC-MP) approach. The surface reaction process and metal-adsorbate (M-A ) and adsorbate-adsorbate (A-A) interactions were considered in this simula tion. The results are agreement with those observed experimentally, In addi tion, the effect of CO dissociation and desorption on TPD spectra is also d iscussed.