Mechanism of the generation of benzaldehyde and benzoic acid on Pd (111) surface during the destruction of toluene: Verification of experiments and models
文献类型：期刊论文
| 作者 | Zhu, Yuxue3; Li, Xiang2,3; Zhang CH(张晨航)1,3; Fang, Hongping3; Bin F(宾峰)1 ; Liang, Wenjun3
|
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2024-06-01 |
| 卷号 | 657页码:11 |
| 关键词 | Catalysis DFT Activation energy Pd By-product |
| ISSN号 | 0169-4332 |
| DOI | 10.1016/j.apsusc.2024.159774 |
| 通讯作者 | Liang, Wenjun(liangwenj1978@hotmail.com) |
| 英文摘要 | Catalytic oxidation technology is still the mainstream technology of VOCs treatment at present, and it is of great significance to study the main active components of catalysts and clarify the evolution and transformation process of intermediate products in the catalytic process for clarifying the reaction mechanism and guiding the catalyst design. Pd was identified as the main active component in catalytic oxidation of toluene, and the important intermediate products in the degradation of toluene, i.e., benzaldehyde and benzoic acid, were obtained through experiment and In-situ DRIFT spectra. However, the specific evolution process of intermediates is difficult to observe experimentally. The conversion of toluene on Pd (111) surface was studied by DFT calculation. Benzaldehyde was the most stable intermediate and benzoic acid was the most stable energy state of the reaction products. Then the activation energies and reaction energies of all possible reaction paths from toluene to benzaldehyde or benzoic acid were calculated, and the only transition state was obtained. Two pathways for the formation of benzaldehyde and benzoic acid were identified, in which the oxidation reaction after dehydrogenation may be the common rate-determining step of the two pathways, with a maximum energy barrier of 0.80 eV. |
| 分类号 | 一类 |
| WOS关键词 | VOLATILE ORGANIC-COMPOUNDS ; ELASTIC BAND METHOD ; CATALYTIC COMBUSTION ; OXIDATION ; REMOVAL ; REDUCTION ; DYNAMICS ; BENZENE ; POINTS ; VOCS |
| 资助项目 | National Natural Science Foundation of China[22378008] ; State Environmental Protection Key Laboratory of Odor Pollution Control[20210504] |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001193829500001 |
| 资助机构 | National Natural Science Foundation of China ; State Environmental Protection Key Laboratory of Odor Pollution Control |
| 其他责任者 | Liang, Wenjun |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/94857]  |
| 专题 | 力学研究所_高温气体动力学国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab High Temp Gas Dynam, Inst Mech, Beijing 100190, Peoples R China 2.Sinopec Res Inst Petr Proc Co LTD, Beijing 102206, Peoples R China; 3.Beijing Univ Technol, Key Lab Beijing Reg Air Pollut Control, Beijing 100124, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Zhu, Yuxue,Li, Xiang,Zhang CH,et al. Mechanism of the generation of benzaldehyde and benzoic acid on Pd (111) surface during the destruction of toluene: Verification of experiments and models[J]. APPLIED SURFACE SCIENCE,2024,657:11. |
| APA | Zhu, Yuxue,Li, Xiang,张晨航,Fang, Hongping,宾峰,&Liang, Wenjun.(2024).Mechanism of the generation of benzaldehyde and benzoic acid on Pd (111) surface during the destruction of toluene: Verification of experiments and models.APPLIED SURFACE SCIENCE,657,11. |
| MLA | Zhu, Yuxue,et al."Mechanism of the generation of benzaldehyde and benzoic acid on Pd (111) surface during the destruction of toluene: Verification of experiments and models".APPLIED SURFACE SCIENCE 657(2024):11. |
入库方式： OAI收割
来源：力学研究所
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