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DOI | 10.1038/s41467-020-14305-0 |
Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions | |
Simboeck, Johannes1,2; Ghiasi, M.3; Schoenebaum, Simon2,4; Simon, Ulrich2,4; de Groot, Frank M. F.3; Palkovits, Regina1,2 | |
2020-01-31 | |
发表期刊 | NATURE COMMUNICATIONS
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ISSN | 2041-1723 |
出版年 | 2020 |
卷号 | 11期号:1 |
文章类型 | Article |
语种 | 英语 |
国家 | Germany; Netherlands |
英文摘要 | Perovskite-type transition metal (TM) oxides are effective catalysts in oxidation and decomposition reactions. Yet, the effect of compositional variation on catalytic efficacy is not well understood. The present analysis of electronic characteristics of B-site substituted LaCoO3 derivatives via in situ X-ray absorption spectroscopy (XAS) establishes correlations of electronic parameters with reaction rates: TM t(2g) and e(g) orbital occupancy yield volcano-type or non-linear correlations with NO oxidation, CO oxidation and N2O decomposition rates. Covalent O 2p-TM 3d interaction, in ultra-high vacuum, is a linear descriptor for reaction rates in NO oxidation and CO oxidation, and for N2O decomposition rates in O-2 presence. Covalency crucially determines the ability of the catalytically active sites to interact with surface species during the kinetically relevant step of the reaction. The nature of the kinetically relevant step and of surface species involved lead to the vast effect of XAS measurement conditions on the validity of correlations. Design of efficient catalysts requires understanding the decisive electronic parameters for catalytic efficacy and their dependence on elemental composition. Here, the authors report covalency as suitable descriptor of perovskite-type transition metal oxides as chemo-catalysts. |
领域 | 地球科学 ; 气候变化 ; 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000513245600033 |
WOS关键词 | TRANSITION-METAL OXIDES ; N2O DECOMPOSITION ; AMBIENT-PRESSURE ; BAND-STRUCTURE ; NO OXIDATION ; CO OXIDATION ; CATALYSIS ; ABSORPTION ; LACOO3 ; LA1-XSRXCOO3 |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/249866 |
专题 | 资源环境科学 |
作者单位 | 1.Rhein Westfal TH Aachen, Chair Heterogeneous Catalysis & Chem Technol, Worringerweg 2, D-52074 Aachen, Germany; 2.Rhein Westfal TH Aachen, Ctr Automot Catalyt Syst Aachen, D-52074 Aachen, Germany; 3.Univ Utrecht, Debye Inst Nanomat Sci, Inorgan Chem & Catalysis, Univ Weg 99, NL-3584 CG Utrecht, Netherlands; 4.Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52074 Aachen, Germany |
推荐引用方式 GB/T 7714 | Simboeck, Johannes,Ghiasi, M.,Schoenebaum, Simon,et al. Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions[J]. NATURE COMMUNICATIONS,2020,11(1). |
APA | Simboeck, Johannes,Ghiasi, M.,Schoenebaum, Simon,Simon, Ulrich,de Groot, Frank M. F.,&Palkovits, Regina.(2020).Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions.NATURE COMMUNICATIONS,11(1). |
MLA | Simboeck, Johannes,et al."Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions".NATURE COMMUNICATIONS 11.1(2020). |
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