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

CHASVIN, NILDA; DIEZ, ALEJANDRA; PRONSATO, M. ESTELA; SEDIVÁ, ROMANA; JOHÁNEK, VIKTOR; VOLPE, MARÍA ALICIA; PISTONESI, CAROLINA

Molecular Catalysis

Elsevier B.V.

Año: 2017 vol. 439 p. 163 - 170

2468-8231

The adsorption and dissociation of ethanol over molybdenum carbide were studied in the context of the production of H2 from alcohols. A β-Mo2C catalyst was prepared from char and Mo salts. The sample was characterized by N2 sorptometry at 77 K, temperature programmed reaction of H2, 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 H2 dissociation at 500?600 K. The value of ethanol adsorption energy was −0.92 eV, as calculated on β-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.