Investigation of Polyol Adsorption on Ru, Pd, and Re Using vdW Density Functionals

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13 Citazioni (Scopus)

Abstract

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.
Lingua originaleEnglish
pagine (da-a)17182-17192
Numero di pagine11
RivistaJOURNAL OF PHYSICAL CHEMISTRY. C
Volume119
Stato di pubblicazionePublished - 2015

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Polyols
functionals
Metals
Erythritol
Sugar Alcohols
Adsorption
deuterium fluorides
adsorption
Ethylene Glycol
Water
Benchmarking
biomass
sugars
glycerols
Ethylene glycol
Dehydration
Glycerol
Discrete Fourier transforms
dehydration
Hydroxyl Radical

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cita questo

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title = "Investigation of Polyol Adsorption on Ru, Pd, and Re Using vdW Density Functionals",
abstract = "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.",
author = "Nerina Armata and Remedios Cortese and Antonio Prestianni and Francesco Ferrante and Roberto Schimmenti and Dario Duca and Murzin, {Dmitry Yu.}",
year = "2015",
language = "English",
volume = "119",
pages = "17182--17192",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",

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TY - JOUR

T1 - Investigation of Polyol Adsorption on Ru, Pd, and Re Using vdW Density Functionals

AU - Armata, Nerina

AU - Cortese, Remedios

AU - Prestianni, Antonio

AU - Ferrante, Francesco

AU - Schimmenti, Roberto

AU - Duca, Dario

AU - Murzin, Dmitry Yu.

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10447/145000

UR - http://pubs.acs.org/journal/jpccck

M3 - Article

VL - 119

SP - 17182

EP - 17192

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

ER -