Monte Carlo simulation for methanol synthesis on metal catalyst in supercritical n-hexane
文献类型：期刊论文
| 作者 | Zhang, XG; Han, BX; Li, YW; Zhong, B; Peng, SY |
| 刊名 | JOURNAL OF SUPERCRITICAL FLUIDS
 |
| 出版日期 | 2002-06-01 |
| 卷号 | 23期号:2页码:169-177 |
| 关键词 | Monte Carlo Simulation Methanol Synthesis Supercritical N-hexane Methanol Aggregation Number |
| ISSN号 | 0896-8446 |
| 英文摘要 | A computer model based on the Monte Carlo (MC) method for methanol synthesis from CO and H. in supercritical n-hexane was investigated. The lattice model was adopted to describe surface processes, which included adsorption of reactants. surface reaction, surface diffusion of adsorbed species and re-adsorption of the product. The model took into account the effects of methanol aggregation and concentration of supercritical solvent on the synthesis reaction and converted MC steps to real time according to Botzmann equation. Computational characteristics such as dependence of the system behavior on the size of the lattice and the sensibility of sticking coefficients were presented. The results indicated that TOF (turnover frequency) and conversion number (defined as the ratio of the total number of methanol molecules produced by reaction over the total number of carbon monoxide impinging on the surface) increased with methanol aggregation number (MAN) at the same reaction condition. We simulated the influence of mole fraction of n-hexane on the reaction in different MAN, and found that conversion number increased monotonously with the mole fraction of n-hexane. Each TOF versus n-hexane mole fraction curve had a maximum, and the maximum shifted towards higher n-hexane concentration as the MAN increased. The simulation also showed an interesting phenomenon, TOF achieved maximum when the concentrations of H and CO on the surface were the same, i.e. catalyst activities depended not only on the number of activity sites, but also on the ratio of different adsorbed species on the catalyst surface. (C) 2002 Elsevier Science B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000176422700009 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/78889]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Han, BX |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, 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 for methanol synthesis on metal catalyst in supercritical n-hexane[J]. JOURNAL OF SUPERCRITICAL FLUIDS,2002,23(2):169-177. |
| APA | Zhang, XG,Han, BX,Li, YW,Zhong, B,&Peng, SY.(2002).Monte Carlo simulation for methanol synthesis on metal catalyst in supercritical n-hexane.JOURNAL OF SUPERCRITICAL FLUIDS,23(2),169-177. |
| MLA | Zhang, XG,et al."Monte Carlo simulation for methanol synthesis on metal catalyst in supercritical n-hexane".JOURNAL OF SUPERCRITICAL FLUIDS 23.2(2002):169-177. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。