α-D-glucopyranose adsorption on a Pd30 cluster supported on boron nitride nanotube

A1 Originalartikel i en vetenskaplig tidskrift (referentgranskad)


Interna författare/redaktörer


Publikationens författare: Antonio Prestianni, Remedios Cortese, Francesco Ferrante, Roberto Schimmenti, Dario Duca, Sophie Hermans, Dmitry Yu. Murzin
Publiceringsår: 2016
Tidskrift: Topics in Catalysis
Volym: 59
Nummer: 13
Artikelns första sida, sidnummer: 1178
Artikelns sista sida, sidnummer: 1184
eISSN: 1572-9028


Abstrakt

Boron nitride nanotube (BNNT) as an innovative support for carbohydrate transformation processes was evaluated, using density functional theory. The α-d-glucopyranose adsorption on a Pd30 cluster, supported on BNNT, was used to check both the local activity of topologically different metallic sites and the effects of the proximity of the BNNT surface to the same metallic sites. Detailed geometrical and electronic analyses performed on Pd30/BNNT and α-d-glucopyranose/Pd30/BNNT systems were discussed. It was observed that the deposition of the Pd30 cluster onto the BNNT support gives rise to an electronic rearrangement, determining a charge transfer from the support to the adsorbed metal cluster. The charge transfer, as shown by the analysis of molecular electrostatic potential, seems to generate electron-rich and electron-poor zones in the Pd30 cluster. The α-d-glucopyranose species, regardless the interaction geometry experienced, acts as an electron donor and preferentially adsorbs close to the electron-poor metal/support interface.


Nyckelord

engineering education

Senast uppdaterad 2019-16-10 vid 03:22