A first-principles modeling of glycerol and ammonia interactions on the cation-deficient VSbO4(1 1 0) surface

•Glycerol and ammonia interactions.•Vanadium antimonate.•DFT calculations.•Glycerol chemisorption involves isolated V cations.

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 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-deficient VSbO4(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 NSb bond, suggesting the participation of Sb sites in CN bonds formation.

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