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Cerium dioxide nanocrystals embedded in porous carbon rod materials were used for sulfur storage and embedding. Polar cerium dioxide effectively adsorbed polysulfide and inhibited the shuttle effect. By calculating the diffusion coefficient of the lithium-ions, it was concluded that the porous carbon rod material with cerium oxide was beneficial for the rapid binding of lithium ions and sulfur. [ABSTRACT FROM AUTHOR]

Since exhaled ammonia (NH3) is one of the metabolic markers of liver and kidney diseases, ammonia visual sensing materials in humid environments have received extensive attention and investigation. Herein, through a tailor-made pore environment provided by metal–organic framework (MOF) materials (CH3-Cu(BDC)), we achieved NH3 anti-interference sensing with apparent color changing under humid conditions. With methyl (CH3–) functionalization, CH3-Cu(BDC) demonstrated a strong response for trace ammonia and showed high selectivity under a humid environment. Grand canonical Monte Carlo (GCMC) simulations indicated that CH3-Cu(BDC) showed stronger attraction towards NH3 molecules than H2O. Benefiting from the target changing coordination environment, CH3-Cu(BDC) showed a rapid response and simple analysis properties for patients' exhaled air. The strategy used in this study not only provides a demonstration case for NH3 colorimetric sensing with high humidity and anti-interference but also introduces a new method for painless and quick exhaled breath analysis for diagnosis of patients with kidney and liver diseases. [ABSTRACT FROM AUTHOR]

The present report focuses on the solvent effect on furfural production from xylose in biphasic systems with methods including combined experiments, molecular dynamics (MD) simulations and density functional theory (DFT) calculations. Six most effective and commonly used biphasic solvents for furfural production were comparatively analyzed and discussed based on the kinetic study, partition coefficient, degradation behavior of furfural in organic solvents, distribution of solvent molecules around xylose/furfural molecules, hydrogen bonding, moving trajectories of xylose/furfural, and the solvation free energy. During the hydrothermal reaction of xylose to furfural in biphasic systems, it was found that the conversion efficiency of biphasic systems can be ordered as DCM/H2O > 2-MTHF/H2O > 2-butanol/H2O ≈ MIBK/H2O > CPME/H2O > toluene/H2O according to the xylose conversion and furfural yield, which are dominated by the solvation free energy (ΔGsol) of furfural in organic solvents, and also be affected by three other factors, namely, the maximum solubility of furfural in organic solvents, the ΔGsol value of organic solvents in water, and the side reaction of furfural in organic solvents. The degradation rate of furfural in 2-butanol was detected to be the fastest, and molecular dynamics simulation data showed that the hydrogen bonding between furfural and 2-butanol may accelerate the degradation of furfural. DCM has excellent extraction ability for furfural, and the maximum furfural yield in the DCM/H2O system (81.64%) is much higher than that in other systems during the hydrothermal reaction without additional catalysts. [ABSTRACT FROM AUTHOR]

It is a big challenge to separate N2O from CO2 using adsorption because they have similar physical properties. The Fe3+–F− site in MIL-100Fe transforms to an unsaturated Fe2+ site under high-temperature activation (300 °C), and the target sorbent MIL-100Fe-300 exhibits the biggest difference in CO2 and N2O adsorption capacity, and the selectivity of N2O/CO2 (50%/50%) is up to 3.00 at 298 K. According to DFT calculations, the original Fe3+–F− site has strong interaction with CO2, but the open Fe2+ site has a stronger interaction with N2O. Through a breakthrough experiment, it was confirmed that MIL-100Fe-300 has the best N2O/CO2 separation performance, making it potentially a useful material in industry. [ABSTRACT FROM AUTHOR]