Direct Z-scheme mediated SmVO/UiO-66-NH heterojunction nanocomposite for the degradation of antibiotic tetracycline hydrochloride molecules under sunlight.

The use of tetracycline hydrochloride (TCH) for veterinary, human therapy, and agriculture has risen in the past few decades, making it to become one of the most exploited antibiotics. However, TCH residue in the environment is causing issues related to the evolution of antibiotic-resistant bacteria. To address such a problem, photodegradation offers a potential solution to decompose these pollutants in wastewater and thereby mitigates negative environmental impacts.

Machine-Learning Assisted Screening of Energetic Materials.

In this work, machine learning (ML), materials informatics (MI), and thermochemical data are combined to screen potential candidates of energetic materials. To directly characterize energetic performance, the heat of explosion Δ is used as the target property. The critical descriptors of cohesive energy, averaged over all constituent elements and the oxygen balance, are found by forward stepwise selection from a large number of possible descriptors.

One-step overall water splitting under visible light using multiband InGaN/GaN nanowire heterostructures.

The conversion of solar energy into hydrogen via water splitting process is one of the key sustainable technologies for future clean, storable, and renewable source of energy. Therefore, development of visible light-responsive and efficient photocatalyst material has been of immense interest, but with limited success. Here, we show that overall water splitting under visible-light irradiation can be achieved using a single photocatalyst material.

Wafer-level photocatalytic water splitting on GaN nanowire arrays grown by molecular beam epitaxy.

We report on the achievement of wafer-level photocatalytic overall water splitting on GaN nanowires grown by molecular beam epitaxy with the incorporation of Rh/Cr(2)O(3) core-shell nanostructures acting as cocatalysts, through which H(2) evolution is promoted by the noble metal core (Rh) while the water forming back reaction over Rh is effectively prevented by the Cr(2)O(3) shell O(2) diffusion barrier. The decomposition of pure water into H(2) and O(2) by GaN nanowires is confirmed to be a highly stable photocatalytic process, with the turnover number per unit time well exceeding the value of any previously reported GaN powder samples.

A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives.

We present density-functional theory predictions and analysis of some properties of synthesized high-nitrogen compounds 3,6-diazido-1,2,4,5-tetrazine (DiAT) and N-oxides of 3,3'-azo-bis(6-amino-1,2,4,5-tetrazine) (DAATO) together with 3,6-di(hydrazino)-1,2,4,5-tetrazine (DHT) and 3,3'-azo-bis(6-amino-1,2,4,5-tetrazine) (DAAT) for which experimental data are available. In this work the reference molecules DHT and DAAT have been studied in order to validate the theoretical approach and facilitate further progress developments for the molecules of interest such as DiAT and DAATO. Geometries of all compounds have been optimized employing the B3LYP density-functional method in conjunction with 6-311++G(3d,3p) basis sets.

Nanoscale high energetic materials: a polymeric nitrogen chain N(8) confined inside a carbon nanotube.

We present a theoretical study of a new hybrid material, nanostructured polymeric nitrogen, where a polymeric nitrogen chain is encapsulated in a carbon nanotube. The electronic and structural properties of the new system are studied by means of ab initio electronic structure and molecular dynamics calculations. Finite temperature simulations demonstrate the stability of this nitrogen phase at ambient pressure and room temperature using carbon nanotube confinement.