Monte Carlo simulation of diffusion of adsorption species on heterogeneous surface
文献类型：期刊论文
| 作者 | Zhang, XG; Han, BX; Li, YW; Zhong, B; Peng, SY |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2001 |
| 卷号 | 22期号:1页码:118-121 |
| 关键词 | Monte Carlo Simulation Surface Diffusion Turnover Frequency |
| ISSN号 | 0251-0790 |
| 英文摘要 | Monte Carlo method was used to study the effect of diffusion of adsorbed hydrogen atoms on the methanol synthesis reaction behavior under a supercritical condition. The lattice model was employed to describe the surface processes, which included adsorption of reactants, surface reaction, surface diffusion of adsorbed species and re-adsorption of the product. The model converted Monte Carlo steps to the real time according to Botzzman equation. The results indicated that when the adsorbed hydrogen atoms diffused slowly, the active sites reached saturation and the turnover frequency (TOF) declined quickly, The magnitude of TOF was not influenced by the diffusion rate of adsorbed hydrogen atoms when it reached an enough high value. |
| 语种 | 英语 |
| WOS记录号 | WOS:000167569400031 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/77723]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Li, YW |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Shanxi Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, XG,Han, BX,Li, YW,et al. Monte Carlo simulation of diffusion of adsorption species on heterogeneous surface[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(1):118-121. |
| APA | Zhang, XG,Han, BX,Li, YW,Zhong, B,&Peng, SY.(2001).Monte Carlo simulation of diffusion of adsorption species on heterogeneous surface.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,22(1),118-121. |
| MLA | Zhang, XG,et al."Monte Carlo simulation of diffusion of adsorption species on heterogeneous surface".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 22.1(2001):118-121. |
入库方式： OAI收割
来源：化学研究所
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