| 曾健青,张镜澄,钟炳.单晶表面上水-气转移反应动力学及可逆吸附的作用—─Monte Carlo 模拟研究[J].分子催化,1997,(3): |
| 单晶表面上水-气转移反应动力学及可逆吸附的作用—─Monte Carlo 模拟研究 |
|
| |
| DOI： |
| 中文关键词: 水－气转移反应,动力学,蒙特卡罗模拟,可逆吸附 |
| 英文关键词:Water gas shift reaction, Kinetics, Monte Carlo simulation, Reversible adsorption, |
| 基金项目: |
| 曾健青 张镜澄 钟炳 |
| 中国科学院广州化学研究所，中国科学院山西煤炭化学研究所煤转化国家重点实验室 |
| 摘要点击次数: 1300 |
| 全文下载次数: 18 |
| 中文摘要: |
| 用二元方格网络表示Ｃｕ（１１１）单晶表面上吸附活性位构型，建立了一个水－气转移反应的蒙特卡罗模型；对水－气转移反应的动力学进行了模拟，并研究了可逆吸附在表面反应中的重要作用．当水的解离吸附为反应的决速步骤时，模拟得到的ＣＯ和Ｈ２Ｏ的反应级数与Ｃａｍｐｂｅｌ等的单晶实验结果一致．模拟研究还表明，可逆吸附不仅可以抑制催化剂表面同种吸附物种ｃｌｕｓｔｅｒ的形成，而且可以不断提供新的吸附活性位，从而使表面反应稳定进行得以维持． |
| 英文摘要: |
| A Monte Carlo model for water gas shift reaction has been set up and the Cu(111) plane was represented by a two component active site square lattice. The kinetics of water gas shift reaction and the role of reversible adsorption of H 2O molecule were studied by Monte Carlo simulation. The modeled orders in CO and in H 2O are in good agreement with the experimental results obtained by Campbell et al. over Cu(111) single crystal surface when water dissociation is assumed to be the rate limiting step. In addition, the simulation shows that the reversible adsorption plays an important role in repressing the formation of cluster on the catalytic surface and in maintaining that the reaction progresses steadily. |
| HTML 查看全文 查看/发表评论 下载PDF阅读器 |
