Propylene Adsorption On a Nonstoichiometric VSbO₄(110) Surface

Abstract

Density Functional Theory calculations were performed to investigate propylene adsorption on non-stoichiometric VSbO 4 (110) surface. V and Sb sites and two extreme ways of propylene approximation to the surface were considered.Among the six computed configurations, the most stable geometry corresponds to a parallel approach on the surface on a Sb site. This geometry makes possible a simultaneous adsorption of NH 3 on a V site during the ammoxidation reaction to acrylonitrile.Sb(5s and 5p orbitals) interactions with C(2p) from double bond C=C were found, and no interactions with H atoms of CH 3 and CH 2 was produced.

A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage

“…A qualitative study of the bonding between different atoms was also performed using the overlap population (OP) concept in extended structures (OPDOS) 36,37 , as implemented in the SIESTA code 38,39 . The same approach was recently used to analyze the changes in bonding after adsorption in Pt and VSb mixed oxydes 40,41 and others systems [42][43][44] . Additional bonding analysis was calculated by the DDEC6 method [45][46][47] .…”