The synergistic effect of CuBi2O4 and Co-Pi: improve the PEC activity of BiVO4 based composite materials

Reducing the reaction barrier on the photoelectrode surface and increasing the water oxidation power of the sample surface are the key issues to improve the photoelectrochemical (PEC) water splitting performances....

Origin of Asynchronicity in Diels-Alder Reactions

Asynchronicity in Diels-Alder reactions plays a crucial role in determining the height of the reaction barrier. Currently, the origin of asynchronicity is ascribed to the stronger orbital interaction between the...

Revealing Effects of Molecular Orientation on Azo Coupling Reaction of Nitro Compounds Driven by Surface Plasmonic Resonances

A recent report on the azo coupling of 4,4’-mercaptoazobenzene-15-crown-5-ether (4NB15C) and 4-nitrothiophenol (4NTP) indicated that the reaction barrier could be reduced greatly with surface plasmonic effects on silver dendritic nanostructures,...

Wine-processing waste sludge permeable reaction barrier utilized to block a gasoline plume in a simulated aquifer

Oil leakage from gas stations in Taiwan is commonly caused by the corrosion of oil tanks or loose pipeline joints, contaminating the soil and groundwater near the gas station. Wine-processing waste sludge (WPWS) does not contain toxic substances and has a high organic matter content. Thus, it has high affinity for methyl tert-butyl ether (MTBE) and benzene, toluene, ethylbenzene, and xylenes (BTEX), being suitable for application in preventing and controlling groundwater pollution. In this study, a permeable reaction barrier (PRB) constructed utilizing WPWS in a large water tank was designed to simulate the diffusion and blockage of gasoline plumes in an aquifer. The constructed WPWS PRB had a rectangular shape with a thickness and height of 9 and 60 cm, respectively. The depth in the aquifer was adjusted to 50 cm. MTBE was detected in the aquifer downstream of the WPWS PRB every day during the experiment; however, the maximum concentration detected was only 5.33 ppb. BTEX were only detected on 3 days during the experiment and had maximum concentrations of 1.76, 2.28, 0.34, and 0.60 ppb, which are below the water quality control standards.

Computational design of an intramolecular frustrated lewis pair catalyst for enantioselective hydrogenation

We report DFT calculations on potential intramolecular, enantioselective hydrogenation catalysts based around borenium-carbenes based on a camphor scaffold. Using the M06-2X meta-hybrid functional, we find frustrated Lewis pair (FLP) behavior with suitably chosen linkers that prevent association of Lewis bases with the borenium center. These intramolecular FLPs are predicted to be able to heterolytically dissociate H2. Barriers to dissociation and the endo/exoergic nature of the reaction can be tuned by the nature of the base and substituent on B. The reactivity of the hydrogenated FLP catalyst with olefin and carbonyl substrates is then explored: we predict concerted reactions for all substrates considered with relatively low barriers and large exoergic character. Hydrogenation of both faces of a prochiral substrate is also examined, indicating a small but significant variation in reaction barrier in favor of the Si-face, ascribed to stronger interactions with the aromatic [Formula: see text]-system in the TS compared to the Re-face.

Conformer-specific [1,2]H-tunnelling in captodatively-stabilized cyanohydroxycarbene (NC–C̈–OH)

Trans-Cyanohydroxycarbene undergoes conformer-specific [1,2]H-tunnelling to cyanoformaldehyde through the highest penetrated reaction barrier of 33.3 kcal mol−1reported to date.