Propylene Adsorption On a Nonstoichiometric VSbO4(110) Surface
Source abstract
Abstract
Density functional theory calculations were performed to investigate propylene adsorption on the nonstoichiometric 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 were produced.
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Research context
OpenAlex topics: Catalysis and Oxidation Reactions · Catalytic Processes in Materials Science · Zeolite Catalysis and Synthesis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Departamento de Fisica & IFISUR (UNS-CONICET), Av. Alem 1253, 8000 Bahía Blanca, Argentina
Departamento de Ingeniería Química, Universidad de Buenos Aires, Pabellón de Industrias. Ciudad Universitaria, C1428EGA Ciudad Autónoma de Buenos Aires, Argentina
Funding
Consejo Nacional de Investigaciones Científicas y Técnicas · Agencia Nacional de Promoción Científica y Tecnológica · Secretaría General de Ciencia y Tecnología, Universidad Nacional del Sur
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