Monte Carlo simulation of CO desorption from Fe(100)
- 化学化工－已发表论文 
On the basis of bridge-like model, temperature-programmed desorption(TPD) spectrum for CO parallel adsorption on Fe(100) surfaces is simulated by Monte Carlo method, which is combined with bond-order conservation-Morse potential(BOC-MP) approach. The surface reaction process and metal-adsorbate (M-A) and adsorbate-adsorbate (A-A) 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.