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Influence of atomic coordination on the activity of lattice oxygen and catalytic oxidation of toluene over regular Cu2O crystalline
Deng, Linlin1,2; Li, Mingtai1; Gao X(高鑫)1; Yi XK(衣晓坤)1,2; Zhao, Yang1; Yang, Yulong1; Zhao, Zitong1; Chen, Jiarui1; Dou, Baojuan1; Bin F(宾峰)2,3
Corresponding AuthorDou, Baojuan(bjdou@tust.edu.cn) ; Bin, Feng(binfeng@imech.ac.cn)
Source PublicationJOURNAL OF HAZARDOUS MATERIALS (IF:7.65[JCR-2018],7.336[5-Year])
2025-02-15
Volume484Pages:12
ISSN0304-3894
AbstractVOCs oxidation over transition metal catalyst is commonly understood via the Mars-van Krevelen mechanism involving the crucial role of lattice oxygen (OL) activity, however, how it is influenced by atomic coordination is still unclear. Herein, we use model catalysts of Cu2O-cub, Cu2O-oct and Cu2O-dod with crystal planes of (100), (111) and (110), respectively, to investigate the OL activity and catalytic oxidation of toluene. The activity of Cu2O-oct is found to be the highest, followed by Cu2O-cub and Cu2O-dod. Experiments results combined with density functional theory show that, although low di-coordinated O atoms leads to the lowest surface oxygen vacancy formation energy (2.47 eV) and the highest surface OL activity of Cu2O-cub, it cannot determine the activity. The lowest bulk oxygen vacancy formation energy (3.16 eV) in Cu2O-oct terminated with tricoordinated O atoms and open surface can accelerate the migration and replenishment of OL, thereby promoting the catalytic activity.
KeywordToluene oxidation Cu 2 O catalyst Lattice oxygen Oxygen vacancy formation energy Atomic coordination
DOI10.1016/j.jhazmat.2024.136796
Indexed BySCI ; EI
Language英语
WOS IDWOS:001377457200001
WOS KeywordIN-SITU IR ; CO OXIDATION ; REACTION-MECHANISM ; MANGANESE OXIDES ; HIGH-PERFORMANCE ; MORPHOLOGY ; CEO2 ; VACANCIES ; CERIA ; FORMALDEHYDE
WOS Research AreaEngineering ; Environmental Sciences & Ecology
WOS SubjectEngineering, Environmental ; Environmental Sciences
Funding ProjectGuangxi Key Research and Development Program[2021AB25028] ; Guangxi Key Research and Development Program[AB22035044]
Funding OrganizationGuangxi Key Research and Development Program
Classification一类
Ranking1
ContributorDou, Baojuan,宾峰
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Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/97784
Collection空天飞行高温气动全国重点实验室
Affiliation1.Tianjin Univ Sci & Technol, Coll Marine & Environm Sci, Tianjin 300457, Peoples R China;
2.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China;
3.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Deng, Linlin,Li, Mingtai,Gao X,et al. Influence of atomic coordination on the activity of lattice oxygen and catalytic oxidation of toluene over regular Cu2O crystalline[J]. JOURNAL OF HAZARDOUS MATERIALS,2025,484:12.
APA Deng, Linlin.,Li, Mingtai.,高鑫.,衣晓坤.,Zhao, Yang.,...&宾峰.(2025).Influence of atomic coordination on the activity of lattice oxygen and catalytic oxidation of toluene over regular Cu2O crystalline.JOURNAL OF HAZARDOUS MATERIALS,484,12.
MLA Deng, Linlin,et al."Influence of atomic coordination on the activity of lattice oxygen and catalytic oxidation of toluene over regular Cu2O crystalline".JOURNAL OF HAZARDOUS MATERIALS 484(2025):12.
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