摘要
以类桥位的模型为基础，采用ＭｏｎｔｅＣａｒｌｏ算法，结合键级守恒－Ｍｏｒｓｅ势方法（ＢＯＣ－ＭＰ），模拟了ＣＯ在Ｆｅ（１００）表面上平躺式吸附，考虑了金属与吸附质（Ｍ—Ａ）、吸附质与吸附质（Ａ—Ａ）之间的相互作用，以研究小分子在金属表面上的ＴＰＤ谱图，分析了ＣＯ的解离过程和脱附过程对ＴＰＤ谱图的影响，结果表明。
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 conservationMorse 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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第3期440-444,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
MONTE
Carlo
一氧化碳
平躺式
吸附
铁表面
脱附
Monte Carlo arithmetic, Bond order conservationMorse potential(BOCMP), Parallel adsorption
