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Experimental and Computational Study of the Apparent Absorption Spectra of Nanostructured Manganese Tungstate Catalysts

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dc.contributor.author KLOKISHNER, Sophia
dc.contributor.author REU, Oleg
dc.contributor.author LI, Xuan
dc.contributor.author WANG, Yuanqing
dc.contributor.author SCHLÖGL, Robert
dc.contributor.author TRUNSCHKE, Annette
dc.date.accessioned 2022-04-12T09:35:50Z
dc.date.available 2022-04-12T09:35:50Z
dc.date.issued 2021
dc.identifier.citation KLOKISHNER, Sophia, REU, Oleg, LI, Xuan et al. Experimental and Computational Study of the Apparent Absorption Spectra of Nanostructured Manganese Tungstate Catalysts. In: International Conference on Electronics, Communications and Computing: proc. IC ECCO, 21-22 Oct. 2021, Chişinău. Republica Moldova, 2021, pp. 112-117. ISBN 978-9975-4264-8-0. en_US
dc.identifier.isbn 978-9975-4264-8-0
dc.identifier.uri https://doi.org/10.52326/ic-ecco.2021/TAP.01
dc.identifier.uri http://repository.utm.md/handle/5014/20071
dc.description.abstract The UV-Vis spectra of a series of MnWO4 nanorods with different Mn/W ratio represent the subject of the present study. Since the surfaces of the obtained catalysts are damaged to understand the observed spectra ransformations with the change of the Mn/W content homometalic binuclear, trinuclear and tetranuclear linear manganese clusters, binuclear tungsten clusters and mixed manganese-tungsten clusters of different nuclearity are examined. The choice of the linear manganese clusters of different nuclearity for examination is dictated by the revelation of MnOx units on the surface of the MnWO4 nanorods. The structures of these different nuclearity species have been optimized, and their absorption have been calculated with the aid of density functional theory (DFT). It has been shown that homonuclear tungsten clusters demonstrate only ligand-metal charge transfer, while manganese clusters demonstrate both ligand-metal and metal-ligand charge transfer. At the same time ligand-metal and manganese-tungsten electron transfers are characteristic for mixed manganese-tungsten clusters. A comparison of the calculated absorption spectra of the modeled clusters with those observed for MnWO4 nanorods showed, that chain-like manganese clusters mainly contribute to the high-energy part of the UV-Vis spectra, while the fall in the intensity of the observed spectra in the range of the longer wavelengths is connected not only with the decrease of the relative manganese content, but it also manifested due to decrease of the concentration of the mixed manganese-tungsten clusters, mainly contributing to this part of the spectra. en_US
dc.language.iso en en_US
dc.publisher Technical University of Moldova en_US
dc.rights Attribution-NonCommercial-NoDerivs 3.0 United States *
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/us/ *
dc.subject nanorods en_US
dc.subject catalysts en_US
dc.subject linear clusters en_US
dc.title Experimental and Computational Study of the Apparent Absorption Spectra of Nanostructured Manganese Tungstate Catalysts en_US
dc.type Article en_US


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  • 2021
    Proceedings of the 11th IC|ECCO; October 21-22, 2021

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Attribution-NonCommercial-NoDerivs 3.0 United States Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 United States

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