Theoretical and experimental study of ethanol adsorption and dissociation on β-Mo2C surfaces

The adsorption and dissociation of ethanol over molybdenum carbide were studied in the context of the production of H-2 from alcohols. A beta-Mo2C catalyst was prepared from char and Mo salts. The sample was characterized by N-2 sorptometry at 77 K, temperature programmed reaction of H-2, X-ray diffraction (applying Rietveld approximation) and X-ray photoelectron spectroscopy for investigating on the catalytic properties of the prepared sample. The catalyst would be active and stable for H-2 dissociation at 500-600 K. The value of ethanol adsorption energy was -0.92 eV, as calculated on beta-Mo2C (001) surface by means of self-consistent density functional calculations. A transfer of electron density from the surface to adsorbed ethanol was concluded from calculations. Plausible reaction pathways corresponding to ethanol dissociation to ethoxy were theoretically studied by using the Climbing Image Nudged Elastic Band (CI-NEB), which shows and activation energy value of 0.57 eV. (C) 2017 Elsevier B.V. All rights reserved.