DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (B)-Phase ZnO under Pressure for Optoelectronic Applications.

Pressure-induced phases of ZnO have attracted considerable attention owing to their excellent electronic and optical properties. This study provides a vital insight into the electronic structure, optical characteristics, and structural properties of the AsTi (B) phase of ZnO under high pressure via the DFT-based first-principles approach. The phase transformation from BN(B) to the B phase of ZnO is estimated at 16.

Multi-layer core-shell metal oxide/nitride/carbon and its high-rate electroreduction of nitrate to ammonia.

The electroreduction of nitrate to ammonia is both an alternative strategy to industrial Haber-Bosch ammonia synthesis and a prospective idea for changing waste (nitrate pollution of groundwater around the world) into valuable chemicals, but still hindered by its in-process strongly competitive hydrogen evolution reaction (HER), low ammonia conversion efficiency, and the absence of stability and sustainability. Considering the unique electronic structure of anti-perovskite structured FeN, a tandem disproportionation reaction and nitridation-carbonation route for building a multi-layer core-shell oxide/nitride/C catalyst, such as MoO/FeN/C, is designed and executed, in which abundant Fe-N active sites and rich phase interfaces are formed for both suppressing HER and fast transport of electrons and reaction intermediates. As a result, the sample's NORR conversion displays a very high NH yield rate of up to 11.

Influence of Atmospheric Contaminants on the Work Function of Graphite.

Airborne hydrocarbon contamination occurs rapidly on graphitic surfaces and negatively impact many of their material properties, yet much of the molecular details of the contamination remains unknown. We use Kelvin probe force microscopy (KPFM) to study the time evolution of the surface potential of graphite exposed to ambient. After exfoliation in air, the surface potential of graphite is not homogeneous and contains features that are absent in the topography image.

Surface oxygen vacancy engineering on TiO (101) ALD technology for simultaneously enhancing charge separation and transfer.

Titanium oxide molecular layers containing extensive SOV content (11.4-16.2%) have been constructed on (101) TiO nanotubes through a precisely controlled atomic layer deposition technique, in which the charge separation efficiency and surface charge transfer efficiency are increased to 28.

Correction: Helium-induced damage in USi by first-principles studies.

[This corrects the article DOI: 10.1039/D1RA04031F.].

Helium-induced damage in USi by first-principles studies.

Uranium silicide USi has been explored as an advanced nuclear fuel component for light water reactor to enhance the accident tolerance. In this paper, in order to understand the fuel performance of USi, the primary point defects, secondary point defects, and the dissolution of He gas were studied by first-principles methods. Compared with U atoms and another type of Si atoms, Si atoms far from intrinsic Si vacancies are more likely to form point defects, implying that Si vacancies are prone to form separate single vacancies rather than vacancy clusters in the initial stage.

TBHP/NHI-Mediated Direct N-H Phosphorylation of Imines and Imidates.

A direct and practical metal-free N-H phosphorylation has been achieved via the TBHP/NHI-mediated cross-dehydrogenative coupling (CDC) reactions between imines/imidates and P(O)H compounds. This transformation provides an efficient synthetic route to the construction of P-N bonds with good functional group compatibility, leading to the formation of -phosphorylimines and -phosphorylimidates in up to 95% yield (33 examples) under mild conditions.

Hetero-nanostructured materials for high-power lithium ion batteries.

The development of high technology electrical devices increased the importance of higher power density or higher capacity at high current density. Especially, rapid charge/discharge issues remain problematic for electric vehicle commercialization. After extensive investigation, researchers introduced hetero-nanostructured materials to the field of lithium ion batteries (LIBs), aiming to enhance the power density or improve the capacity at high current density and life cycle capability.

Efficient degradation of tetrabromobisphenol A via electrochemical sequential reduction-oxidation: Degradation efficiency, intermediates, and pathway.

Tetrabromobisphenol A (TBBPA), a toxic persistent pollutant, should be effectively removed from the environment. In this study, an electrochemical sequential reduction-oxidation system was proposed by controlling reaction atmosphere with Pd-Fe nanoparticles modified Ni foam (Pd-Fe/Ni) electrode as cathode for TBBPA degradation. To obtain an efficient Pd-Fe/Ni electrode for TBBPA degradation, various factors, like Pd loading, Fe adding amounts, were examined.

[Photoelectrocatalytic degradation of bisphenol A in water by Fe doped-TiO2 nanotube arrays under simulated solar light irradiation].

Seeking an efficient treatment method for bisphenol A ( BPA), a representative endocrine disrupting compound, is important for environmental remediation and human health. Herein, the degradation of BPA by means of photoelectrocatalysis was investigated. Fe doped-TiO2 nanotube arrays ( Fe/TNA ) served as the photoanode, and a xenon lamp simulated the solar light source.