Furfural adsorption on V2O5 surface: A combined experimental-theoretical study

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dc.contributor.advisor
dc.contributor.authorLizana, Ignacio
dc.contributor.authorSchott , Eduardo
dc.contributor.authorSaavedra-Torres, Mario
dc.contributor.authorHidalgo-Rosa, Yoan
dc.contributor.authorPecchi, Gina
dc.contributor.authorKarelovic, Alejandro
dc.contributor.authorZarate, Ximena
dc.date.accessioned2024-07-10T21:15:56Z
dc.date.available2024-07-10T21:15:56Z
dc.date.issued2024-06-16
dc.description.abstractThe adsorption of furfural on the V2O5 surface was investigated using experimental and theoretical methods. In situ Diffuse Reflectance Infrared Fourier-Transform Spectroscopy results show the presence of physi- and chemi-sorption phenomena, where trans-furfural is mostly chemisorbed at the beginning of the adsorption process. These results are in agreement with theoretical DFT results, as the most thermodynamically favored configurations corresponds to the chemisorbed trans-furfural (T1) and cis-furfural (C1) with binding energies of −1.83 and −2.05 eV.
dc.identifier.citationChemical Physics Letters, Vol 845, N° 141288, (2024) p.1-6
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2024.141288
dc.identifier.issn0009-2614
dc.identifier.issne1873-4448
dc.identifier.orcidhttps://orcid.org/0000-0002-1391-435X
dc.identifier.urihttp://hdl.handle.net/20.500.12254/3772
dc.language.isoen
dc.publisherElsevier
dc.rightsAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subjectDFT
dc.subjectV2O5
dc.subjectFurfural
dc.subjectAdsorption
dc.subjectIn situ DRIFTS
dc.titleFurfural adsorption on V2O5 surface: A combined experimental-theoretical study
dc.typeArticle
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