A first-principles modeling of glycerol and ammonia interactions onthe cation-deficient VSbO4(110) surface

IGNACIO ALLIATI; BEATRIZ IRIGOYEN

CATALYSIS TODAY

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2015 vol. 254 p. 53 - 61

0920-5861

Glycerol, a major by-product of biodiesel production, is usually involved in reactions of low selectivity. Recently, it has been reported that new reaction of glycerol ammoxidation on vanadium antimonate which led to very promising results in terms of conversion and selectivity to acrylonitrile, a valuable monomer for the chemical industry. Therefore, in this work we performed theoretical calculations based on the density functional theory (DFT), in order to study glycerol and ammonia interactions on the cation-deficientVSbO4(1 1 0) surface. Our results show that glycerol and ammonia interactions on Brønsted acid sites are rather weak, reaching adsorption energy values of −0.72 eV and −0.67 eV, respectively. However, the interactions of those molecules on Lewis acid sites are more favorable. Glycerol adsorption mainly involves V sites (−2.83 eV); while the most stable interaction of ammonia (−2.08 eV) leads to a new N-Sb bond, suggesting the participation of Sb sites in C N bonds formation.