Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS.

Herein, we have studied the direct deoxygenation (DDO) (without prior hydrogenation) of furan, 2-methylfuran and benzofuran on the metal edge of MoS with a vacancy created under pressure of dihydrogen. For the three molecules, we found that the desorption of the water molecule for the regeneration of the vacancy is the most endothermic. Based on the thermodynamic and kinetic aspects, the reactivity order of the oxygenated compounds is furan ≈ 2-methylfuran > benzofuran, which is in agreement with literature.

Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane.

Bio-oils obtained from biomass contain heteroatoms compounds, like oxolane and thiolane. It is quite difficult for industrialist to purify such refractory bio-oils. One of the efficient strategies for the elimination of heteroatoms is hydrogenolysis process, which results in the formation of HO and HS residues as by-products.

Co-precipitation polymerization of dual functional monomers and polystyrene--divinylbenzene for ciprofloxacin imprinted polymer preparation.

Novel ciprofloxacin composite imprinted materials are synthesized by using co-precipitation polymerization of dual functional monomers (methacrylic acid and 2-vinylpyridine) and polystyrene--divinylbenzene. The intermolecular interactions between monomers and template are evaluated by molecular modeling analysis. The physicochemical properties of the obtained polymers are characterized using FT-IR, TGA, and SEM.

Low-dimensional HfS as SO adsorbent and gas sensor: effect of water and sulfur vacancies.

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS with SO, a harmful gas with implications for climate change. In particular, we describe the effect of water and sulfur vacancies on such interaction. The former promotes the physisorption of SO, whereas the latter promotes its chemisorption with structural changes on the absorbing surface.

Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters.

One of the possibilities of limiting carbon dioxide emissions is to use pyrolysis oils from biomass. However, their very high oxygen content confers to these oils a chemical instability and a high viscosity. Among the oxygen-containing compounds present in bio-oils, furanic compounds derived from the decomposition of cellulosic and hemi-cellulosic biomass are the most refractory to deoxygenation.