文献类型：期刊文献

中文题名：Pd/α-Al_2O_3催化乙炔选择性加氢微观反应动力学

英文题名：Microkinetics of Acetylene Selective Hydrogenation over Pd/α-Al_2O_3 Catalyst

作者：王新宇[1];隋志军[1];朱贻安[1];周兴贵[1]

机构：[1]华东理工大学化学工程联合国家重点实验室,上海200237

年份：2015

卷号：31

期号：4

起止页码：322

中文期刊名：化学反应工程与工艺

外文期刊名：Chemical Reaction Engineering and Technology

收录：CSTPCD;;Scopus;北大核心:【北大核心2014】；CSCD:【CSCD_E2015_2016】；

基金：973计划项目(2012CB720500);国家自然科学基金项目(21376076)

语种：中文

中文关键词：乙炔加氢;氧化铝负载钯催化剂;微观反应动学

外文关键词：acetylene hydrogenation;;palladium loaded alumina catalyst;;microkinetic modeling

摘要：采用乙炔顺序加氢的反应机理,利用已报道的密度泛函理论(DFT)计算结果进行了乙炔加氢反应的微观反应动力学模拟,所得的乙炔加氢反应动力学具有共同的特征。利用实验获得的Pd/α-Al_2O_3催化乙炔加氢反应动力学数据,对上述DFT数据进行校验,发现经过不超过0.1eV的调整,微观反应动力学模拟结果与实验结果符合很好,说明DFT数据是良好的微观反应动力学参数来源。利用优化后的动力学参数模拟了工业生产范围内的动力学,获得了速率控制步骤和表面物种等信息,可为双曲动力学模型的建立提供参考。
The microkinetic modeling of hydrogenation of acetylene following a sequential hydrogenation mechanism was carried out based on density functional theory(DFT) results from other researchers. All the modeling results showed that the kinetic behavior of acetylene hydrogenation had some common characteristics. The kinetic parameters from the DFT results were adjusted according to the kinetic data obtained from the experiments over the Pd/α-Al2O3 catalyst. It was found that the microkinetic modeling results fitted well to the experimental results after adjustment within 0.1 eV, which indicated that DFT results could be a good resource for practical reaction kinetic modeling. Some key information for macrokinetic model building, rate determine steps and surface coverage were obtained from the microkinetic modeling using the optimized parameters under the industrial operation conditions.