| Mn/W催化剂上甲烷氧化偶联反应机理的Monte Carlo模拟 |
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| 引用本文： | 倪嵩波,黄凯,傅淑霞. Mn/W催化剂上甲烷氧化偶联反应机理的Monte Carlo模拟[J]. 东南大学学报(自然科学版), 2011, 41(1): 134-139 |
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| 作者姓名： | 倪嵩波 黄凯 傅淑霞 |
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| 作者单位： | 东南大学化学化工学院;东南大学常州研究院;东南大学电工电子实验中心; |
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| 基金项目： | 江苏省自然科学基金资助项目(BK2010198); 常州市社会发展科技计划资助项目(CS20100004); 浙江工业大学绿色化学合成技术国家重点实验室开放基金资助项目(GCTKF2010013); 东南大学自然科学基金预研资助项目(XJ0619245) |
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| 摘 要： | 通过对Mn-Na2WO4/SiO2催化剂的甲烷氧化偶联反应机理进行初步研究,以Mn/W双金属活性中心为基础,分析了CH4和O2共进料氧化偶联制C2烃的反应模型,并采用Monte Carlo方法对该反应的微观过程进行模拟,在与实验相近的条件下,得到了较准确的模拟结果.在模拟实验中,考察了活性位规模和原料气组成对反应结果的...
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| 关 键 词： | 甲烷 氧化偶联 Monte Carlo模拟 Mn/W催化剂 反应机理 |
Reaction mechanism of oxidative coupling of methane over Mn/W catalyst based on Monte Carlo simulations |
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| Ni Songbo,Huang Kai,Fu Shuxia. Reaction mechanism of oxidative coupling of methane over Mn/W catalyst based on Monte Carlo simulations[J]. Journal of Southeast University(Natural Science Edition), 2011, 41(1): 134-139 |
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| Authors: | Ni Songbo Huang Kai Fu Shuxia |
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| Affiliation: | Ni Songbo1 Huang Kai1,2 Fu Shuxia3(1School of Chemistry and Chemical Engineering,Southeast University,Nanjing 211189,China)(2 Changzhou Institute,Changzhou 213164,China)(3Laboratory of Electrotechnics and Electronics,China) |
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| Abstract: | The mechanism of oxidative coupling of methane over Mn-Na2WO4/SiO2 catalyst is studied.Base on the double-activity-site Mn / W catalytic centers,the reaction model of methane and oxygen co-feeding to product C2 hydrocarbon was simulated by means of Monte Carlo approach.The computer simulation results are in good agreement with experiment under similar conditions,which indicate that the complex surface model presented is reasonable.The influence of grid size and feeding ratio of methane to oxygen are also ta... |
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| Keywords: | methane oxidative coupling Monte Carlo simulation Mn/W catalyst reaction mechanism |
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