Unveiling the Potential Photothermal Activity of Vanadium Carbide for Driving Chemical Reactions.

Photothermally activated chemical reactions play a pivotal role in a wide range of applications, highlighting the need for efficient photothermal agents. The photothermal effect, which utilizes dominant nonradiative deexcitation mechanisms, has been extensively demonstrated in nanoscale systems, including plasmonic metals, inorganic semiconductors, organic materials, and polymers. However, the development of these photothermal materials often requires intricate fabrication and separation techniques, presenting significant challenges for practical implementation.

The role of density functional theory in decoding the complexities of hydrogen embrittlement in steels.

Hydrogen (H) is considered as the key element in aiding the initiated green energy transition. To facilitate this, efficient and durable technologies need to be developed for the generation, storage, transportation, and use of H. All these value chain stages require materials that can withstand continuous exposure to H.

Tuning the Electronic Properties of Two-Dimensional Lepidocrocite Titanium Dioxide-Based Heterojunctions.

Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals (vdW) heterostructures constructed by stacking 2D TiO and 2D MoSSe monolayers to form the TiO-MoSSe heterojunction. The heterostructure formation is found to be exothermic, indicating stability.

Producing Bilayer Graphene Oxide via Wedge Ion-Assisted Anodic Exfoliation: Implications for Energy and Electronics.

Electrochemical synthesis has emerged as a promising approach for the large-scale production of graphene-based two-dimensional (2D) materials. Electrochemical intercalation of ions and molecules between graphite layers plays a key role in the synthesis of graphene with controllable thickness. However, there is still a limited understanding regarding the impact of intercalant molecules.

A combined 3D-atomic/nanoscale comprehension and computation of iron carbide structures tailored in Q&P steels Si alloying.

The essences of the quenching and partitioning (Q&P) process are to stabilize the finely divided retained austenite (RA) carbon (C) partitioning from supersaturated martensite during partitioning. Competitive reactions, , transition carbide precipitation, C segregation, and decomposition of austenite, might take place concurrently during partitioning. In order to maintain the high volume fraction of RA, it is crucial to suppress the carbide precipitation sufficiently.

Effective tailoring of the MoS layer number on the surface of CdS nanorods for boosting hydrogen production rate.

Hydrogen fuel plays a ubiquitous role in empowering the sustainable green energy economy. As an eco-friendly production method for hydrogen, photo-assisted water splitting is accepted to be the most reliable. However, the fabrication of stable and efficient photocatalysts is challenging.

Polygonal gold nanocrystal induced efficient phase transition in 2D-MoSfor enhancing photo-electrocatalytic hydrogen generation.

Plasmonic nanocrystals (NCs) assisted phase transition of two-dimensional molybdenum disulfide (2D-MoS) unlashes numerous opportunities in the fields of energy harvesting via electrocatalysis and photoelectrocatalysis by enhancing electronic conductivity, increasing catalytic active sites, lowering Gibbs free energy for hydrogen adsorption and desorption, etc. Here, we report the synthesis of faceted gold pentagonal bi-pyramidal (Au-PBP) nanocrystals (NC) for efficient plasmon-induced phase transition (from 2 H to 1 T phase) in chemical vapor deposited 2D-MoS. The as-developed Au-PBP NC with the increased number of corners and edges showed an enhanced multi-modal plasmonic effect under light irradiations.

Regulating the charge carrier transport rate bridging ternary heterojunctions to enable CdS nanorods' solar-driven hydrogen evolution.

Solar-driven hydrogen generation using single-semiconductor photocatalysts for hydrogen evolution seems to be challenging due to their poor solar to fuel conversion efficiency because of their fast charge carrier recombination. The ternary heterostructure was prepared by an advanced approach to suppress the recombination of photogenerated charge carriers and has contributed a new platform for designing highly efficient photocatalytic systems. Herein, we fabricated a ternary heterojunction with ultrathin WS-SnS nanosheets and CdS nanorods, and the photocatalytic activity was studied.

Re-examining the giant magnetization density in α''-FeN with the SCAN+ method.

We present an in-depth discussion of the magnetic ground state of α''-FeN within the framework of the density functional theory (DFT). The exchange-correlation effects are treated using a variety of schemes, including the local-spin-density approximation, the generalized-gradient approximation, and the Strongly-Constrained-and-Appropriately-Normed (SCAN) scheme. We also delineate effects of adding an on-site interaction parameter on the Fe sites.

Synergistic effect of Ni-Ag-rutile TiO ternary nanocomposite for efficient visible-light-driven photocatalytic activity.

P25 comprising of mixed anatase and rutile phases is known to be highly photocatalytically active compared to the individual phases. Using a facile wet chemical method, we demonstrate a ternary nanocomposite consisting of Ni and Ag nanoparticles, decorated on the surface of XTiO (X: P25, rutile (R)) as an efficient visible-light-driven photocatalyst. Contrary to the current perspective, RTiO-based Ni-Ag-RTiO shows the highest activity with the H evolution rate of ∼86 μmol g W h@535 nm.

Correction: Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd.

[This corrects the article DOI: 10.1039/C8RA00985F.].

Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd.

The structural stability and magnetic properties of a grain boundary (GB) formed by aligning two ZnO single crystals oriented at an angle of 45° is investigated by density functional theory, using generalized gradient approximation (GGA) and taking the parameter into consideration for the 4 impurity states. We found that the GB is stable with no dangling bonds and inter-granular structures. The stability of defects such as Gd substituted to the Zn site (Gd), Zn vacancy (V) and O vacancy (V) as well as defect complexes Gd-Gd, Gd-V, and Gd-V are analyzed using formation energy calculations.

Enhanced Performance of MoS Photodetectors by Inserting an ALD-Processed TiO Interlayer.

2D molybdenum disulfide (MoS ) possesses excellent optoelectronic properties that make it a promising candidate for use in high-performance photodetectors. Yet, to meet the growing demand for practical and reliable MoS photodetectors, the critical issue of defect introduction to the interface between the exfoliated MoS and the electrode metal during fabrication must be addressed, because defects deteriorate the device performance. To achieve this objective, the use of an atomic layer-deposited TiO interlayer (between exfoliated MoS and electrode) is reported in this work, for the first time, to enhance the performance of MoS photodetectors.

Defect induced d(0) ferromagnetism in a ZnO grain boundary.

Several experimental studies have referred to the grain boundary (GB) defect as the origin of ferromagnetism in zinc oxide (ZnO). However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and the effect of point defects in a ZnO GB using the generalized gradient approximation+U approximation.