Adsorption of Biomass-Derived Products on MoO₃: Hydrogen Bonding Interactions under the Spotlight

Abstract

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.

Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS2 Surface: A First Principles Study

“…For instance, η 1 μ 2 transforms into η 1 μ 1 mode, which is more stable (see Figure S5). This may provide a good explanation for the similar trends reported by Valencia et al 40 for organic compound adsorption on the MoO 3 surface. Compared to η 1 , hydrogen coverage has a smaller effect on η 2 adsorption energy.…”

Transformation of Furfural-Acetone Condensation Adduct over Mo/SBA-15 Catalysts under Atmospheric Pressure

“…This might suggest that the nature of the dopant plays a key role in the activation of reaction intermediates and thus, the synergy between Mo and Zr is responsible for its greater performance in the partial deoxygenation of the FAc. The literature reports the superior efficiency of molybdenum oxide in the C-O bond hydrogenolysis of biomass derived oxygenates (such as phenolics [19,20,33], ketones and cyclic ethers [34], triacylglycerides [35]. Partially reduced MoO 3 will promote the adsorption of the oxygen-containing functional group on the vacancy site following the C-O bond cleavage by hydrogenolysis, and then further regeneration of the vacancy with H 2 .…”

Paving the way towards green catalytic materials for green fuels: impact of chemical species on Mo-based catalysts for hydrodeoxygenation

“…However, it faced several disadvantages due to the rapid deactivation from coke formation on the catalytic surface or the presence of water that leaches metal species in uid phase. MoO 3 as an active phase is a promising alternative because it does not need any prior suldation stage, 14,15 but further investigation is still necessary to improve its catalytic performance in HDO reactions. This catalytic active phase has been tested in the HDO of aromatics at low H 2 pressure in different oxide supports.…”