| 乙二醛在Pd4团簇吸附、解离以及选择氧化 |
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| 引用本文： | 董华青,祝远帅,杨华丰,高建荣.乙二醛在Pd4团簇吸附、解离以及选择氧化[J].分子催化,2012(2):111-115. |
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| 作者姓名： | 董华青 祝远帅 杨华丰 高建荣 |
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| 作者单位： | 浙江工业大学化学工程与材料学院,浙江工业大学化学工程与材料学院,浙江工业大学化学工程与材料学院,浙江工业大学化学工程与材料学院 |
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| 基金项目： | 国家自然科学基金项目（面上项目，重点项目，重大项目） |
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| 摘 要： | 采用第一性原理密度泛函理论,我们研究了乙二醛在具有四面体结构的Pd4团簇上吸附、解离以及氧化反应历程.研究表明:乙二醛中C-H键是最容易断裂的,断裂后形成的HCOOC基团分别和O或OH反应形成乙醛酸,也就是说乙二醛经过脱氢,选择氧化形成产物乙醛酸.在整个反应过程中,所需要的能垒均小于11.53 Kcal/mol.我们的研究不仅有助于理解乙二醛氧化的反应机理,而且对于今后设计更好的乙二醛选择氧化催化剂有一定的帮助作用.
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| 关 键 词： | 乙二醛 钯团簇 密度泛函理论 选择氧化 乙醛酸 |
| 收稿时间： | 2012/2/21 0:00:00 |
| 修稿时间： | 2012/2/29 0:00:00 |
Adsorption, Dissociation and Selective Oxidation of Glyoxal over Pd4 Clsuter |
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| DONG Hua-qing,ZHU Yuan-shuai,YANG Hua-feng,GAO Jian-rong.Adsorption, Dissociation and Selective Oxidation of Glyoxal over Pd4 Clsuter[J].Journal of Molecular Catalysis (China),2012(2):111-115. |
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| Authors: | DONG Hua-qing ZHU Yuan-shuai YANG Hua-feng GAO Jian-rong |
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| Institution: | College of Chemical Engineering and MaterialsScience, Zhejiang University of Technology,College of Chemical Engineering and MaterialsScience, Zhejiang University of Technology,College of Chemical Engineering and MaterialsScience, Zhejiang University of Technology |
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| Abstract: | By means of density functional calculations, the adsorption, dissociation and oxidation of glyoxal over Pd4 cluster were investigated. This study shows that the broken of C-H among three kinds of bonds of glyoxal is easiest. The formed HCOOC reacts with oxygen and OH, which leads to the formation of glyoxylic acid. The reaction activation barrier is smaller than 11.53 Kcal/mol for the C-H dissociation and oxidation of glyoxal with oxygen and OH. This study is beneficial not only to understand the reaction mechanism of glyoxal oxidation but also to design the superior catalysts for glyoxal oxidation. |
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| Keywords: | Glyoxal Pd cluster Density functional theory Selective oxidation Glyoxylic acid |
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