Lizana, I., Schott, E., Saavedra-Torres, M., Hidalgo-Rosa, Y., Pecchi, G., Karelovic, A., & Zarate, X. (2024). Furfural adsorption on V2O5 surface: A combined experimental-theoretical study. Chemical Physics Letters, 845, 141288. https://doi.org/10.1016/j.cplett.2024.141288

Abstract: 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.