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. 2018 Oct 25;3(10):14165-14172.
doi: 10.1021/acsomega.8b02497. eCollection 2018 Oct 31.

Adsorption of Biomass-Derived Products on MoO 3: Hydrogen Bonding Interactions Under the Spotlight

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Free PMC article

Adsorption of Biomass-Derived Products on MoO 3: Hydrogen Bonding Interactions Under the Spotlight

Diego Valencia et al. ACS Omega. .
Free PMC article

Abstract

We performed a computational study on the interaction of O-containing compounds coming from biomass with a catalytic surface of MoO3. 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.

Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
DOS for MoO3 with surface H coverage at (a) 0 and (b) 100%. Optimized geometries for the surface with coverage of H at 0% (c) side view and (e) top view; optimized geometries for the fully saturated MoO3 surface (d) side view and (f) top view. Partial DOS of s (blue), p (green), d (red), and sum (black).
Figure 2
Figure 2
Optimized geometries for the adsorption of PA on MoO3 catalysts at (a) 0 and (b) 100% of H surface coverage (σH), (c) adsorption energy values of PA on MoO3 as a function of σH.
Figure 3
Figure 3
Optimized geometries for the adsorption of m-cresol on MoO3 catalysts at (a) 0 and (b) 100% of H surface coverage (σH), (c) adsorption energy values of m-cresol on MoO3 as a function of σH.
Figure 4
Figure 4
Optimized geometries for the adsorption of guaiacol on MoO3 catalysts at (a) 0 and (b) 100% of H surface coverage (σH), (c) adsorption energy values of guaiacol on MoO3 as a function of σH.
Figure 5
Figure 5
Relative Gibbs energy for (■) PA, (●) m-cresol, and (⧫) guaiacol adsorbed on MoO3 as a function of H surface coverage.

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