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

Chemphyschem

January 2025

University of Leeds, School of Chemistry, Woodhouse Lane, LS2 9JT, Leeds, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.

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.

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Engineering the local electronic structure of single atom catalysts (SACs) still remains challenging. In this study, a Ru-NiS single atom catalyst with a controlled S coordination environment, where Ru single atoms are implanted on a NiS nanoflower consisting of plenty of cross-linked nanosheets, has been developed a facile atom capture strategy. Using Density Functional Theory (DFT) calculations, it has been revealed that the fine-tuned local S coordination environment can optimize the electronic structure of Ru active sites, and reduce the energy barrier of the rate-determining step for the oxygen evolution reaction (OER), thus boosting the electrocatalytic activity, such as a low overpotential of 269 mV at 10 mA cm.

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In recent years, the Telaaobao Mineral Area in the Northwestern Ordos Basin has been newly discovered as a uranium mineralization area with its ore-bearing target layer located within the Lower Cretaceous Huanhe Formation, belonging to a new area and a new layer, and has great uranium deposit formation potential. In order to deeply study the issues of the ore-bearing target in this area, such as the petrology, mineralogy, and uranium mineralization of the ore-bearing sandstone, based on the data from field geological investigation and drill core logging, the petrological characteristics of the ore-bearing sandstone of the target layer are preliminarily interpreted using a polarizing microscope and a scanning electron microscope, and the uranium mineral composition, uranium occurrence state, and uranium deposit mineralization are investigated through the electron probe microanalysis technique in this paper. The results show that the target layer sandstone in the study area has the characteristics of proximal deposit and has undergone significant epigenetic alteration and transformation, producing favorable conditions for uranium- and oxygen-containing water transportation and uranium mineralization.

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Unconventional Ferroelectric-Ferroelastic Switching Mediated by Non-Polar Phase in Fluorite Oxides.

Adv Mater

January 2025

Beijing National Center for Electron Microscopy and Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China.

HfO/ZrO-based ferroelectrics present tremendous potential for next-generation non-volatile memory due to their high scalability and compatibility with silicon technology. Unlike the continuous polar layers in perovskite ferroelectrics, HfO/ZrO-based ferroelectrics are composed of alternating polar layers with oxygen shifts and non-polar spacers, which leads to a distinct ferroelectric switching mechanism. However, directly observing the switching process has been a big challenge due to the polymorph feature of nanoscale fluorites and the difficulty in in situ imaging on light elements.

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Efficient charge separation at the semiconductor/cocatalyst interface is crucial for high-performance photoelectrodes, as it directly influences the availability of surface charges for solar water oxidation. However, establishing strong molecular-level connections between these interfaces to achieve superior interfacial quality presents significant challenges. This study introduces an innovative electrochemical etching method that generates a high concentration of oxygen vacancy sites on BiVO surfaces (Ov-BiVO), enabling interactions with the oxygen-rich ligands of MIL-101.

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