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Adsorption of Biomass-Derived Products on MoO(3): Hydrogen Bonding Interactions under the Spotlight

[Image: see text] We performed a computational study on the interaction of O-containing compounds coming from biomass with a catalytic surface of MoO(3). The addition of H atoms on the metal oxide surface mimics different scenarios of its exposure to the ambient or protons coming from biomass. Repre...

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Autores principales: Valencia, Diego, García-Cruz, Isidoro, Ramírez-Verduzco, Luis Felipe, Aburto, Jorge
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644824/
https://www.ncbi.nlm.nih.gov/pubmed/31458109
http://dx.doi.org/10.1021/acsomega.8b02497
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author Valencia, Diego
García-Cruz, Isidoro
Ramírez-Verduzco, Luis Felipe
Aburto, Jorge
author_facet Valencia, Diego
García-Cruz, Isidoro
Ramírez-Verduzco, Luis Felipe
Aburto, Jorge
author_sort Valencia, Diego
collection PubMed
description [Image: see text] We performed a computational study on the interaction of O-containing compounds coming from biomass with a catalytic surface of MoO(3). The addition of H atoms on the metal oxide surface mimics different scenarios of its exposure to the ambient or protons coming from biomass. Representative compounds from fatty acids (from triacylglycerides) and aromatics (from lignin) were adsorbed on the metal oxide surfaces. We covered the complete H surface coverage, and the adsorbed molecules showed structural changes due to the interactions in turn. The driven force interactions in this process is hydrogen bonding, which reveals the complexity in biomass processing. H-bonds were fully characterized by the electron density and its Laplacian where bond critical points are present. These topological properties allow us to understand the correlation between the adsorption energies and the strength on each adsorption site. We also computed the relative Gibbs energies and harmonic oscillator model of aromaticity index of the adsorbed molecules to get more insights into their stability.
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spelling pubmed-66448242019-08-27 Adsorption of Biomass-Derived Products on MoO(3): Hydrogen Bonding Interactions under the Spotlight Valencia, Diego García-Cruz, Isidoro Ramírez-Verduzco, Luis Felipe Aburto, Jorge ACS Omega [Image: see text] We performed a computational study on the interaction of O-containing compounds coming from biomass with a catalytic surface of MoO(3). The addition of H atoms on the metal oxide surface mimics different scenarios of its exposure to the ambient or protons coming from biomass. Representative compounds from fatty acids (from triacylglycerides) and aromatics (from lignin) were adsorbed on the metal oxide surfaces. We covered the complete H surface coverage, and the adsorbed molecules showed structural changes due to the interactions in turn. The driven force interactions in this process is hydrogen bonding, which reveals the complexity in biomass processing. H-bonds were fully characterized by the electron density and its Laplacian where bond critical points are present. These topological properties allow us to understand the correlation between the adsorption energies and the strength on each adsorption site. We also computed the relative Gibbs energies and harmonic oscillator model of aromaticity index of the adsorbed molecules to get more insights into their stability. American Chemical Society 2018-10-25 /pmc/articles/PMC6644824/ /pubmed/31458109 http://dx.doi.org/10.1021/acsomega.8b02497 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Valencia, Diego
García-Cruz, Isidoro
Ramírez-Verduzco, Luis Felipe
Aburto, Jorge
Adsorption of Biomass-Derived Products on MoO(3): Hydrogen Bonding Interactions under the Spotlight
title Adsorption of Biomass-Derived Products on MoO(3): Hydrogen Bonding Interactions under the Spotlight
title_full Adsorption of Biomass-Derived Products on MoO(3): Hydrogen Bonding Interactions under the Spotlight
title_fullStr Adsorption of Biomass-Derived Products on MoO(3): Hydrogen Bonding Interactions under the Spotlight
title_full_unstemmed Adsorption of Biomass-Derived Products on MoO(3): Hydrogen Bonding Interactions under the Spotlight
title_short Adsorption of Biomass-Derived Products on MoO(3): Hydrogen Bonding Interactions under the Spotlight
title_sort adsorption of biomass-derived products on moo(3): hydrogen bonding interactions under the spotlight
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644824/
https://www.ncbi.nlm.nih.gov/pubmed/31458109
http://dx.doi.org/10.1021/acsomega.8b02497
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