Theoretical and experimental study of Ethanol Adsorption and Dissociation on β-Mo2C Surfaces

NILDA CHASVIRN ORRADRE; ALEJANDRA DIEZ; MARÍA ESTELA PRONSATO; ROMANA SEDIVÁ; VIKTOR JOHÁNEK; MARIA ALICIA VOLPE; CAROLINA PISTONESI

Molecular Catalysis

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2017 vol. 439 p. 163 - 170

2468-8231

The adsorption and dissociation of ethanol over molybdenum carbide wasstudied in the context of the production of H2 from alcohols. A b-Mo2C catalyst was prepared from char andMo salts. The sample was characterized by N2sorptometry at 77 K, temperature programmed reaction of H2, X-raydiffraction (applying Rietveld approximation) and X-ray photoelectronspectroscopy for investigating on the catalytic properties of the preparedsample. The catalyst would be active and stable for H2 dissociationat 500-600 K. The value of ethanol adsorption energy was -0.92 eV, as calculated on b-Mo2C (001) surface by means ofself-consistent density functional calculations. A transfer of electron densityfrom the surface to adsorbed ethanol was concluded from calculations. Plausible reaction pathways corresponding to ethanoldissociation to ethoxy were theoretically studied by using the Climbing ImageNudged Elastic Band (CI-NEB), which shows and activation energy value of 0.57eV.