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Theoretical analysis of CO plus NO reaction mechanism on the single Pd atom embedded in gamma-Al2O3 (110) surface
Gao, HW (Gao, Hongwei); Gao, HW
2017
Source PublicationApplied Catalysis A: General
Volume529Issue:1Pages:156-166
AbstractThe reaction mechanism of CO + NO on Pd/gamma-Al2O3 (110) has been studied using periodic density functional theory (DFT) calculations in detail. Three pathways to form CO2, N2O and N-2 were investigated by the kinetics and the electronic structure of catalyst. The calculated results indicate that the oxygen vacancy O-v plays an important role during the catalytic process, and Pd-O-v, pair embedded in gamma-Al2O3 is proposed to be an active site: The projected density of states (PDOS) analysis indicates that the formation of the oxygen vacancy O-v and the electron transfer between the surface Pd atom and CO or NO molecule are responsible for the catalytic activity of Pd/gamma-Al2O3 (110). (C) 2016 Elsevier B.V. All rights reserved.
KeywordCo Plus No Pd Nanoparticles Gamma-al2o3 Dft Reaction Mechanism
DOI10.1016/j.apcata.2016.11.007
Indexed BySCI
WOS IDWOS:000390084200017
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4722
Collection省部共建新疆特有药用资源利用重点实验室
Corresponding AuthorGao, HW
AffiliationChinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
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GB/T 7714
Gao, HW ,Gao, HW. Theoretical analysis of CO plus NO reaction mechanism on the single Pd atom embedded in gamma-Al2O3 (110) surface[J]. Applied Catalysis A: General,2017,529(1):156-166.
APA Gao, HW ,&Gao, HW.(2017).Theoretical analysis of CO plus NO reaction mechanism on the single Pd atom embedded in gamma-Al2O3 (110) surface.Applied Catalysis A: General,529(1),156-166.
MLA Gao, HW ,et al."Theoretical analysis of CO plus NO reaction mechanism on the single Pd atom embedded in gamma-Al2O3 (110) surface".Applied Catalysis A: General 529.1(2017):156-166.
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