Browsing by Author "Karelovic, Alejandro"

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    Assessing Thermodynamics Models for Phase Equilibria and Interfacial Properties Relevant to the Hydrogenation of Carbon Dioxide
    (American Chemical Society, 2024) Cea-Klapp, Esteban; González-Barramuño, Bastián; Gajardo-Parra, Nicolás F.; Karelovic, Alejandro; Quinteros-Lama, Héctor; Canales, Roberto I.; Garrido, José Matías
    © 2024 American Chemical Society.The catalytic hydrogenation of carbon dioxide has become a novel technology of economic and environmental interest that allows the production of value-added products as energy alternatives to the current demand. As product distributions are highly dependent on process conditions such as reaction temperature, pressure, and H2/CO2 ratio, it is necessary to have reliable thermodynamic models that can characterize mixtures of reactants with products over a wide range of conditions. In this contribution, the accuracy of two hydrogen models applied through equations of state (EOS) framed within variations of the statistical associating fluid theory (SAFT) is compared. These models include perturbed-chain SAFT (PC-SAFT) EOS and SAFT of variable range and Mie potential (SAFT-VR Mie) EOS. This is accomplished by the depiction of the thermodynamic behavior of mixtures of hydrogen in the context of the hydrogenation of carbon dioxide, estimating the thermodynamic behavior of the relevant mixtures. In all of the cases, zero values for the binary adjustable parameters have been implemented, and both models of hydrogen were fitted from a hydrogen+decane mixture. Available experimental data of high-pressure phase equilibria, critical loci, and interfacial tensions is used to determine the accuracy of the hydrogen models by contrasting their respective predictive capabilities, determining that the overall performance of the one applied in the SAFT-VR Mie EOS is inferior compared to the PC-SAFT one. The average absolute deviations between model calculations and experimental data for vapor-liquid equilibrium are 35.8 % (pressure), 3.10 % (liquid composition), and 2.60 % (vapor composition) for PC-SAFT, and 26.3, 3.27, and 2.65% for SAFT-VR Mie, respectively.
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    Cobalt-based core@shell catalysts for guaiacol hydro conversion: use of salicylic acid as a sacrificial modulator of the interaction between the metal phase and the silica support
    (2024) Aguirre Abarca, Diego Alejandro; Pazo Carballo, César Alexander; Laurenti, Dorothee; Karelovic, Alejandro; Dongil, Ana B.; Escalona Burgos, Néstor Guillermo
    In this work, four cobalt-based catalysts were obtained using two routes of preparation which differed in the expected degree of interaction with the silica matrix, using salicylic acid as a sacrificial modifier during the synthesis to modulate the interaction between the cobalt phase and the silica support due to its complexing properties. The catalysts were tested for the hydroconversion of guaiacol at 300 degrees C and 5 MPa of H2, with clear differences between each procedure. It is found that the synthesis route has a deep impact on the catalytic activity, with the catalysts prepared using a one-pot route being less active and having an increased selectivity to cyclohexane. In contrast, the ones prepared using a two-step process have increased yield towards phenol and cyclohexanol under the conditions used herein. Salicylic acid increases the catalytic activity in comparison to the untreated material for both families of materials, without changing the observed selectivity between samples with the same preparation., Salicylic acid as a cobalt-based catalyst modifier enhances the activity with increased selectivity towards cyclohexanol. This is linked to changes induced by the modifier over the cobalt surface, allowing for tuning of the catalytic activity.
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    Furfural adsorption on V2O5 surface: A combined experimental-theoretical study
    (2024) Lizana, Ignacio; Schott, Eduardo; Saavedra-Torres, Mario; Hidalgo-Rosa, Yoan; Pecchi, Gina; Karelovic, Alejandro; Zarate, Ximena
    The adsorption of furfural on the V 2 O 5 surface was investigated using experimental and theoretical methods. In situ Diffuse Reflectance Infrared Fourier-Transform Spectroscopy results show the presence of physi- and chemisorption 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.