Ni-doped Bi2O3 (Ni–Bi2O3) microspheres have been synthesized by a one-pot solvothermal route. The morphology and structure of Ni–Bi2O3 microspheres can be well controlled by tailoring the preparative parameters (e.g., the content of Ni and reaction time). The resulted Ni–Bi2O3 microspheres are formed via a dissolution-recrystallization process resulting in mesoporous structure. Furthermore, when using as photocatalyst for removal of NO in air, it exhibits an enhanced performance in comparison with bare Bi2O3 under simulated solar light. First-principles calculations reveal that the enhanced activity of the catalyst could be attributed to the modification of geometric and electronic structure resulting from the dopant Ni. The present work could provide a new approach for synthesizing doped mesoporous Bi2O3 nanostructures with controlled morphology.

•The insulator BaCO3 with oxygen defects was prepared by a facile method.•The insulator BaCO3 can behave as an unexpectedly effective photocatalyst.•The defects levels were confirmed to form in the bandgap of BaCO3.•A new family of insulating salts showed photocatalytic performance.•The reaction mechanism was elucidated via ESR and in situ DRIFTS.Photocatalysis is a promising technology for addressing environmental and energy issues. Most photocatalysts are semiconductors, while a minority are metals. Unlike these two types of materials, insulators display a large band gap separating occupied and unoccupied levels. However, it is still possible to excite charge carriers in insulators via specific defects. Herein, we report an insulating carbonate (BaCO3) that displayed photocatalytic activity towards the removal of NO in air. The oxygen defects produced during the preparation process endow the as-prepared carbonate with the ability to generate charge carriers for oxidation of NO under UV light irradiation. Furthermore, other salts, such as sulphate and phosphate insulators, have also been observed to possess photocatalytic activity. These findings suggest that this new family of earth-abundant insulator photocatalysts can provide promising opportunities for photo-energy conversion and environmental remediation, opening up a new direction in catalysis science.The defective BaCO3 insulator can behave as an unexpectedly effective photocatalyst for both NO and MO removal under irradiation and the photocatalysis mechanism was revealed via a combined experimental and theoretical approach.Download high-res image (119KB)Download full-size image

Resveratrol is an outstanding natural antioxidant which is often found in a wide variety of plant species; its antioxidative activity has been recently reported as being influenced by complexation with macromolecules such as cyclodextrins (CDs). In this work, the complexation of resveratrol with CDs and cucurbiturils (CBs) has been studied by density functional theory calculations, the equilibrium geometries and the electronic structures of the complexes are investigated at the B3LYP/6-311G(d, p) level of theory, the antioxidative capabilities of the inclusion complexes have been elucidated based on H-atom transfer (HAT), sequential proton loss electron transfer (SPLET) and single electron transfer (SET) antioxidative mechanisms. The influence of inclusion complexation on the structure and antioxidative activity of resveratrol has been investigated. Our results show that resveratrol exhibits a non-planar geometry when it is included in CDs and CBs. Complexation of resveratrol with these two macromolecules results in negligible change in frontier orbital distribution, but distinct change in orbital energies. Different inclusion complexes and inclusion modes show different influences on 4′-OH bond dissociation enthalpy (4′-OH BDE), proton affinity (PA) and the electron transfer enthalpy (ETE) of the 4′-phenolate anion, and the ionization potential (IP) of resveratrol. Compared to cyclodextrins, cucurbiturils exhibit better performance in improving the antioxidative capacity of resveratrol.