Mechanistic aspects for the direct oxidative esterification of aldehydes with alcohols over Pd catalyst: A computational study
文献类型：期刊论文
| 作者 | Yao, Xiaoqian1; Diao, Yanyan1; Liu, Xiaomin1; Li, Yong-Wang2; Dong, Kun1; Zhang, Suojiang1 |
| 刊名 | JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
 |
| 出版日期 | 2012-06-01 |
| 卷号 | 358期号:0页码:166-175 |
| 关键词 | Oxidative esterification Methyl methacrylate Pd Catalysis DFT |
| ISSN号 | 1381-1169 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | The detailed transformation mechanism of methacrolein with methanol to methyl methacrylate over Pd was investigated by density functional theory (OFT) calculation as an attempt to gain more insight into the oxidative esterification reaction. The entire catalytic cycle and reaction energies are computed for various possible paths over Pd20 cluster. It is found that the hydrogen elimination of MAL following acyl group reaction with methoxyl appears to be an energetically favorable pathway in catalyst cycle. The formation of unsaturated alcohol by H addition, and that of saturated aldehyde through the C=C addition by methoxyl and H are also competitive. The formation of hemiacetal intermediate is not necessary for the production of MMA. (C) 2012 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | FUNCTIONAL THEORY CALCULATIONS ; TIGHT-BINDING ; PD(111) ; CLUSTERS ; ADSORPTION ; PALLADIUM ; ESTERS ; HYDROGEN ; SURFACES ; METHANOL |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000304429800021 |
| 公开日期 | 2013-10-17 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3600]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc,Key Lab Gr, Beijing 100190, 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 | Yao, Xiaoqian,Diao, Yanyan,Liu, Xiaomin,et al. Mechanistic aspects for the direct oxidative esterification of aldehydes with alcohols over Pd catalyst: A computational study[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2012,358(0):166-175. |
| APA | Yao, Xiaoqian,Diao, Yanyan,Liu, Xiaomin,Li, Yong-Wang,Dong, Kun,&Zhang, Suojiang.(2012).Mechanistic aspects for the direct oxidative esterification of aldehydes with alcohols over Pd catalyst: A computational study.JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,358(0),166-175. |
| MLA | Yao, Xiaoqian,et al."Mechanistic aspects for the direct oxidative esterification of aldehydes with alcohols over Pd catalyst: A computational study".JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 358.0(2012):166-175. |
入库方式： OAI收割
来源：过程工程研究所
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