Mechanism of the generation of benzaldehyde and benzoic acid on Pd (111) surface during the destruction of toluene: Verification of experiments and models

doi:10.1016/j.apsusc.2024.159774

CORC > 力学研究所 > 中国科学院力学研究所 > 高温气体动力学国家重点实验室

	Mechanism of the generation of benzaldehyde and benzoic acid on Pd (111) surface during the destruction of toluene: Verification of experiments and models
	Zhu, Yuxue 3; Li, Xiang 2,3; Zhang, Chenhang 1,3; Fang, Hongping 3; Bin, Feng 1; Liang, Wenjun 3
刊名	APPLIED SURFACE SCIENCE
	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.
资助项目	National Natural Science Foundation of China[22378008] ; State Environmental Protection Key Laboratory of Odor Pollution Control[20210504]
WOS关键词	VOLATILE ORGANIC-COMPOUNDS ; ELASTIC BAND METHOD ; CATALYTIC COMBUSTION ; OXIDATION ; REMOVAL ; REDUCTION ; DYNAMICS ; BENZENE ; POINTS ; VOCS
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
内容类型	期刊论文
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
通讯作者	Liang, Wenjun
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, Chenhang,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,Zhang, Chenhang,Fang, Hongping,Bin, Feng,&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.