Examinando por Autor "Saavedra-Torres, Mario"

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  • Miniatura
    Ítem
    Furfural adsorption on V2O5 surface: A combined experimental-theoretical study
    (Elsevier, 2024-06-16) Lizana, Ignacio; Schott , Eduardo; Saavedra-Torres, Mario; Hidalgo-Rosa, Yoan; Pecchi, Gina; Karelovic, Alejandro; Zarate, Ximena;
    The 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.
  • Miniatura
    Ítem
    Rare-earth-based metal–organic frameworks with improved visible-light-harvesting properties: a quantum chemistry study
    (Springer, 2023-05-25) Hidalgo-Rosa, Yoan; Saavedra-Torres, Mario; Koivisto, Bryan D.; Treto-Suárez, Manuel A.; Páez-Hernández, Dayán; Zarate, Ximena; Schott, Eduardo
    This report proves that improving the visible-light-harvesting properties in rare-earth-based metal–organic frameworks (RE-MOFs) (labelled as RE–UiO-66, UiO = University of Oslo MOFs), with the aim of performing as potential visible-light-driven photocatalysts, is achievable. Thus, the design of MOFs with specific applications, especially those involving sunlight and material interactions, represents a growing field, which has been addressed in the herein work using quantum mechanical tools. We achieved to relate the light absorption properties with the structure in systems Y–UiO-66, Sc–UiO-66 and La–UiO-66, by evaluating the inclusion of well-known electron donor substituents in the structure of the 1,4-benzenedicarboxylate (BDC) linker (i.e. BDC-R, R: –CH3, –OH, –SH and –NH2). The electronic structure and optical properties of Y–UiO-66 were rigorously investigated using computational techniques combining molecular and periodic density functional theory (DFT) calculations. As a remarkable result, it was shown that including the groups –SH or –NH2 in the BDC linker, induced a shift in the absorption bands to the visible region (≥ 400 nm). Hence, a group of new RE-MOFs materials with optimal structural and photocatalytic properties is proposed. This could encourage researchers to prepare these new materials to be tested in photocatalysis, such as cleaving the C–H bond, water splitting or photocatalytic degradation of organic contaminants.