Dissociation of hydrogen and formation of water at the (010) and (111) surfaces of orthorhombic FeNbO4.

The orthorhombic structure of FeNbO4, where the Fe and Nb cations are distributed randomly over the octahedral 4c sites, has shown excellent promise as an anode material in solid oxide fuel cells. We have used DFT+U-D2 calculations to explore the adsorption and dissociation of H2 molecules and the formation reaction of water at the (010) and (111) surfaces. Simulations of the surface properties confirmed that the bandgaps are significantly reduced compared to the bulk material.

Highly Efficient and Stable CsPbI Perovskite Quantum Dots Light-Emitting Diodes Through Synergistic Effect of Halide-Rich Modulation and Lattice Repair.

Currently, CsPbI quantum dots (QDs) based light-emitting diodes (LEDs) are not well suited for achieving high efficiency and operational stability due to the binary-precursor method and purification process, which often results in the nonstoichiometric ratio of Cs/Pb/I. This imbalance leads to amounts of iodine vacancies, inducing severe non-radiative recombination processes and phase transitions of QDs. Herein, red-emitting CsPbI QDs are reported with excellent optoelectronic properties and stability based on the synergistic effects of halide-rich modulation passivation and lattice repair.

SMAD4 Pathogenic Variants in Seven New Brazilian Individuals With Myhre Syndrome Including a New Family.

Myhre syndrome is a rare disorder caused by pathogenic gain-of-function variants in the SMAD4 gene. Most of the patients have had de novo variants. There are several instances of autosomal dominant inheritance, and penetrance appears to be complete.

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study.

High mechanical strength, excellent thermal and electrical conductivity, and tunable properties make two-dimensional (2D) materials attractive for various applications. However, the metallic nature of these materials restricts their applications in specific domains. Strain engineering is a versatile technique to tailor the distribution of energy levels, including bandgap opening between the energy bands.

Synthesis, XRD and DFT studies on Pb[ChCN] (Ch = O, S, Se) and Pb[SeCN][OH].

We report on the synthesis of Pb[ChCN] (Ch = O, S, Se) and Pb[SeCN][OH] and their hitherto unknown crystal structures. All products were fully characterized by single-crystal and powder X-ray diffraction. Bulk analysis was performed by Rietveld refinement, elemental analysis, differential scanning calorimetry-thermogravimetric analysis (DSC-TGA), and solid-state Raman spectroscopy.