Abstract

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.