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

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.