Investigation of polyol adsorption on Ru, Pd, and Re using vdW density functionals

Remedios Cortese, Roberto Schimmenti, Nerina Armata, Francesco Ferrante, Antonio Prestianni, Dario Duca, Dmitry Murzin

Tutkimustuotos: LehtiartikkeliArtikkeliTieteellinenvertaisarvioitu

18 Sitaatiot (Scopus)


Biomass-based feedstocks are often oxygenated compounds characterized by large amounts of hydroxyls. As an example, polyols and sugar alcohols are largely employed as reactants for different chemical catalytic transformations such as oxidation, dehydration, and hydrodeoxigenation, which usually occur in aqueous medium. With the goal of gaining new insights into processes that could be industrially relevant, the adsorption of the OH groups on metal surfaces and in the presence of water has to be correctly reproduced and described, within a chosen theoretical framework. Toward this goal, several tests were performed on the catalytically relevant metal Ru, Pd, and Re, benchmarking their bulk and surfaces properties in the frame of the DFT paradigm and employing numerical atomic orbitals, joined with different exchange-correlation vdW–DF functionals. In particular, methanol, ethylene glycol, glycerol, and erythritol adsorption processes on Ru (0001), Pd (111), and Re (0001) surfaces were investigated, as well as their coadsorption with water.
AlkuperäiskieliEi tiedossa
JulkaisuJournal of Physical Chemistry C
DOI - pysyväislinkit
TilaJulkaistu - 2015
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu