Transition Metal - Science topic

New dinuclear macrocycles based on transition metal (II) dithiocarbamates are reported as a green method, accompanied by comprehensive characterization. The synthesis involved the reduction of the bis-Schiff base with NaBH4 to give bis-secondary amine, which subsequently reacted with CS2, KOH, and metal (II) chlorides to form the macrocyclic dithio...

Density functional theory calculations are employed to investigate the effects of various metal dopants on thiolates‐protected transition metal nanoclusters (NCs) for CO2 reduction, focusing on deviations from the linear scaling relation between COOH* and CO* for high CO selectivity. We first explore the most favorable positions for different dopan...

In this study L‐(+)‐tartaric acid was used to extract metals from either pure cathode material (NMC111) or black mass from spent lithium‐ion batteries. The leaching efficiencies of Li, Co, Ni, and Mn from NMC111 are >87 % at 70 °C, with an initial solid to liquid ratio of 17, and >72.4±1.0 % from black mass under corresponding conditions. The metal...

The utilization of catalysts in lithium−‐sulfur batteries has proven to be an efficacious avenue for enhancing the kinetics of polysulfide conversion. Specially, the size and electronic structure of catalysts play a pivotal role in harnessing the active sites and intrinsic catalysis activity. Outstanding MoSe2 and NbSe2 are were selected from 16 un...

It is still unclear what contribution transition metals like iron play in the room-temperature ferromagnetism (RTFM) of Fe-doped ZnO nanoparticles. Although some research concluded that the magnetic interaction involves the Fe ions, conversely, other people do not think that Fe directly contributes to the magnetic exchange interaction. We have exte...

The Li/Mn ordered structure of lithium‐rich (LR) cathodes leads to the heterogeneous Li2MnO3 and LiTMO2 components, readily triggering structural degeneration and performance degradation in long‐term cycling. However, the lack of guiding principles for promoting cation disorder within the transition metal (TM) layers has posed a persistent challeng...

The single-atom catalysts (SACs) for the electrocatalytic nitrogen reduction reaction (NRR) have garnered significant attention in recent years. The NRR is regarded as a milder and greener approach to ammonia synthesis. The pursuit of highly efficient and selective electrocatalysts for the NRR continues to garner substantial interest, yet it poses...

The performances of a spherically bent Bragg analyzer and a cylindrically bent Laue analyzer in an X‐ray Raman/emission spectrometer are compared. The reflectivity and energy resolution are evaluated from the intensity of the elastic scattering and the width of the energy distribution on a SiO2 glass sample. Widely used, Bragg analyzers display exc...

The physics of spin-orbit entangled magnetic moments of 4d and 5d transition metal ions on a honeycomb lattice has been much explored in the search for unconventional magnetic orders or quantum spin liquids expected for compass spin models, where different bonds in the lattice favour different orientations for the magnetic moments. Realising such p...

Achieving global decarbonization goals by 2050 hinges on green hydrogen production via water electrolysis. With increasing demand for hydrogen in renewable energy, industrial sectors, and transportation, the importance of this technology continues to grow. This chapter delves into hydrogen production fundamentals and recent advancements in water el...

Piezoelectricity, a fundamental property of perovskite ferroelectrics, endows the materials at the heart of electromechanical systems spanning from macro to micro/nano scales. Defect engineering strategies, particularly involving heterovalent trace impurities and derived vacancies, hold great potential for adjusting piezoelectric performance. Despi...

More and more basic practical application scenarios have been gradually ignored/disregarded, in fundamental research on rechargeable batteries, e.g. assessing cycle life under various depths‐of‐discharge (DODs). Herein, although benefit from the additional energy density introduced by anionic redox, we critically revealed that lithium‐rich layered...

With energy shortages and excessive CO2 emissions driving climate change, converting CO2 into high‐value‐added products offers a promising solution for carbon recycling. We investigate CO2 reduction reactions (CO2RR) catalyzed by 10 single‐atom catalysts (SACs), incorporating weak non‐covalent interactions, specifically lone pair‐π and H‐π interact...

The polymerization mechanism of para-methoxystyrene catalyzed by cationic α-diimine palladium complexes with various ancillary ligands was rigorously examined using density functional theory. In the classical methyl-based α-diimine palladium complex [{(2,6-iPr2C6H3)-N=C(Me)-C(Me)=N-2,6-iPr2C6H3)}PdMe]+ (A+), the 2,1-insertion of para-methoxystyrene...

Electrocatalytic hydrogen production is an effective method to solve environmental issues and energy crisis. However, cheap and high performance electrocatalysts are still very scarce. In this work, the hydrogen evolution reaction performance of holey graphdiyne supported transition metals single-atom catalysts (TM-SAC-HGY) were investigated by fir...

The innovative design of the microstructure of silicon-based composite anodes in Li-ion batteries holds great potential for overcoming inherent limitations, such as the significant volume change experienced by silicon particles. In this study, TiFeSi2/C composites prepared using micro, nano, and porous silicon showed reversible capacities of 990.45...

Designing ultrathin transition metal electrocatalysts with optimal surface chemistry state is crucial for oxygen evolution reaction (OER). However, the structure‐dependent electrochemical performance and the underlying catalytic mechanisms are still not clearly distinguished. Herein, we synthesize ultrathin Co6.8Se8 nanosheets (NSs) with subnanomet...

This mini-review addresses the burgeoning requirements for environmentally friendly processes in the polymer industry, focusing on recent progress in developing catalytic systems for sustainable olefin polymerization. Improvements in homogeneous and heterogeneous catalyst design have resulted in greater control over polymer properties (molecular we...

Dichalcogenoimidodiphosphinate complexes of zinc [Zn{(EPⁱPr2)2N}2], [E=Se,Se; S,Se] were synthesized through metathetical reactions from the dichalcogenoimidodiphosphinate ligands [(EE'PⁱPr2NH)] (E, E’=Se, Se; S, Se). These complexes were characterized and used as single‐source precursors through Aerosol‐Assisted Chemical Vapour Deposition (AACVD)...

This work explores the sensing capabilities of Cr and Cu modified WS2 nanosheets in detecting desflurane (C3H2F6O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C3H2F6O molecule on the pristine and Cr/Cu modified WS2 nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed fro...

The transition metal nanocatalysts containing disordered active sites can potentially achieve efficient Sabatier reactions with high selectivity. However, it remains a challenge to maintain the stability of these active sites in such an exothermic reaction. Here, a thermal management approach is reported to address this challenge. Specifically, an...

Transition metals are one of the central aspects of modern coordination chemistry research. In addition to being well-studied, cobalt is a unique transition metal due to its presence in vitamin B12. Pyrazole-based structures are common in nature and organic synthesis. Over the past decade, our research group has focused on synthesizing and characte...

Driven by environmental imperatives and the growing economic challenges posed by the accumulation of spent batteries, developing effective recycling strategies has become paramount. Current direct battery recycling methodologies primarily focus on structural restoration, but the universality of this approach is hampered by the variability in electr...

Designing systems with large magnetic anisotropy energy (MAE) is desirable and critical for nanoscale magnetic devices. A recent breakthrough achieved the theoretical limit of the MAE for 3 d transition metal atoms by placing a single Co atom on a MgO(100) surface, a result not replicated by standard first-principles simulations. Our paper, incorpo...

Epimerization reactions catalyzed by transition metals have changed the previous methods used in the synthesis of rare carbohydrates. In July 2024, we commemorated the 95th anniversary of the birth of Prof. Vojtech Bílik, the discoverer of a new reaction in the synthesis of rare carbohydrates. Over fifty years ago, many sugars were generally prepar...

π-conjugated polymers are arguably one of the most exciting classes of materials and have attracted substantial attention due to their unique optical and electronic properties. The introduction of transition metals into conjugated polymers tunes the optoelectronic properties of these metallopolymers, which may improve their performance in device ap...

The development of efficient and sustainable chemical processes which use greener reagents and solvents, currently play an important role in current research. Methanol, a cheap and readily available resource from chemical industry, could be activated by transition metal catalysts. This review focuses in covering the recent five‐years literature and...

Transition-metal-catalyzed C(sp3)-H bond functionalization is a useful transformation for the construction of C–C bonds. A versatile and easy-to-perform protocol in this respect is the C-alkylation of methyl heteroarenes with alcohols using auto-transfer hydrogenative (ATH) reactions. Various transition metal catalysts based on Ir, Pt, Ru, Ni, Co,...

In this work, we have developed CuXASNet, a dense neural network that predicts simulated Cu L-edge X-ray absorption spectra (XAS) from atomic structures. Featurization of the Cu local environment is performed using a component of M3GNet, a graph neural network developed for predicting the potential energy surface. CuXASNet is trained on simulated s...

The advent of transition metal-catalyzed cross-coupling reactions has marked a significant milestone in the field of organic chemistry, primarily due to their pivotal role in facilitating the construction of carbon–carbon and carbon–heteroatom bonds. Traditionally, yield determination in cross-coupling reactions has predominantly relied on experime...

Phosphite derivatives as film forming additives can effectively improve the electrochemical performance of cathodes in Li-ion batteries (LIBs). In this work, ethyl bis(trimethylsilyl) phosphite (TMSPE), which contains trimethylsilyl and ethyl functional groups, is used as a P-based additive for improving the electrochemical performance of a Li1.144...

The simultaneous occurrence of electric-field controlled superconductivity and spin-orbit interaction makes two-dimensional electron systems (2DES) constructed from perovskite transition metal oxides promising candidates for the next generation of spintronics and quantum computing. It is, however, essential to understand the electronic bands thorou...

Optical nonlinearity, especially the second harmonic generation (SHG), is generally weak in materials but has the potential to be applied in high-speed optical computers and energy-efficient artificial intelligence systems. In order to program such photonic circuits, electrical and all-optical modulation mechanisms of optical nonlinearity have been...

A wealth of remarkable behaviors is observed at the interfaces between magnetic oxides due to the coexistence of Coulomb repulsion and interatomic exchange interactions. While previous research has focused on bonded oxide heterointerfaces, studies on magnetism in van der Waals interfaces remain rare. In this study, we stacked two freestanding cobal...

The combination of high‐voltage Ni‐rich cathodes and high‐capacity Si‐based anodes can result in high energy density for next‐generation batteries. However, the practical capacities accesses are severely hindered by unstable electrode/electrolyte interphases (EEI) and irreversible structural degradation, which necessitates efficient additives in el...

An electrocatalytic nitrogen reduction reaction (eNRR) presents an appealing strategy for ammonia (NH3) production at ambient conditions. Through systematic density functional theory (DFT) calculations, the eNRR performance of 23 double-atom catalysts has been investigated. These catalysts are composed of a Mo atom and a transition metal atom ancho...

Borylenes (:B−R) that are built on a single B−R bond between boron and another nonmetallic atom or group are a heated subject of special interest due to their intriguing transition‐metal‐mimicking reactivity, but the relative lack of understanding for the electronic structure and chemical bonding of transition metal borides leads to lingering negle...

Efficient light generation from triplet states of organic molecules has been a hot yet demanding topic in academia and the display industry. Herein, we propose a strategy for developing triplet emitter by creating heterostructures of organic chromophores and transition metal dichalcogenides (TMDs). These heterostructures emit microsecond phosphores...

The sulfion oxidation reaction (SOR) could offer an energy‐efficient and tech‐economically favorable alternative to the oxygen evolution reaction (OER) for H2 production. Transition metal (TM) based catalysts have been considered promising candidates for SOR but suffer from limited activity due to the excessive bond strength from TM‐S²⁻ d‐p orbit c...

Optimizing the electronic structure with increasing intrinsic stability is a usual method to enhance the catalysts’ performance. Herein, a series of cerium dioxide (CeO2−δ) based solid solution materials is synthesized via substituting Ce atoms with transition metal (Co, Cu, Ni, etc.), in which Co0.07Ce0.93O2−δ shows optimized band structure becaus...

Quaternary chalcogenides doped with transition metals are currently being investigated due to their low toxicity and abundance in nature. These systems are especially well suited for thin-film solar cells applications due to their abundance in nature. In this study, we used the microwave-assisted solvothermal method to synthesize p-type quaternary...

Alloy-type materials hold significant promise as high energy density anodes for lithium-ion batteries. However, the initial coulombic efficiency (ICE) is significantly hindered by the poor reversibility of the conversion reaction and volume expansion. Here, the NiO/SnO2 multilayers with a hybrid interface of alloy and transition metal oxides are pr...

Two-dimensional transition metal carbides and nitrides (MXenes) have gained popularity in fields such as energy storage, catalysis, and electromagnetic interference due to their diverse elemental compositions and variable surface terminations (T). Generally, the synthesis of MXene materials involves etching the weak M-A metallic bonds in the ternar...

We perform a comprehensive study of the intraband neutral excitations in fractional Chern insulators (FCIs) within moir\'e flatband systems, particularly focusing on the twisted transition metal dichalocogenide homobilayers. Our work provides a detailed description of the magnetorotons in FCIs utilizing exact diagonalization. We further explore the...

A mediados del siglo XIX, Dmitri Mendeleev publicó la primera tabla periódica de los elementos. Esa tabla es un instrumento fundamental para los estudios de química. Hoy queremos presentarte una tabla periódica interactiva de los elementos adaptada al siglo XXI. Es una creación gratuita de la empresa Fisher Scientific, que adapta al ambiente digita...

Fabricating transition metal selenide (TMSe) anode materials with rapid K⁺ diffusion and high‐rate performance is crucial for the advancement of potassium‐ion batteries (PIBs), yet it remains a challenge. In this study, a Cu²⁺‐doped Co0.85Se@N‐doped carbon anode with an optimal concentration of Cu²⁺‐doped and yolk‐shell structure (denoted as Cu‐Co0...

All‐solid‐state Li‐metal batteries (ASSLBs) are the most attractive next‐generation batteries due to intrinsic safety and high energy density. Particularly, composite solid electrolyte (CSE)‐based ASSLBs, highly compatible with conventional Li‐ion batteries, are nearing commercialization. However, the understanding of ASSLBs’ failure remains defici...

Single-atom catalysts (SACs) have provoked significant curiosity in heterogeneous catalysis due to the benefits of maximum metal atoms usage, robust metal-support interaction, single-metal-atom active sites, and high catalytic efficiency. In this study, the electronic structures and catalytic mechanism of ethyne hydrogenation of SACs with the group...

The development of economical and stable catalyst electrodes for industrial-scale seawater splitting is one of the current challenges in hydrogen production. The economical transition metals possess high electrical conductivity and offer the potential for designing electrodes with high intrinsic activity through appropriate modifications, thus hold...

Two-dimensional transition metal carbides, nitrides, or carbonitrides (MXenes) have garnered remarkable attention in various energy and environmental applications due to their high electrical conductivity, good thermal properties, large surface area,...

Ruddlesden-Popper (RP) transition-metal oxides belong to a versatile class of functional materials whose electronic properties can be tuned by varying chemical composition in a wide range. However, the relation between chemical composition and electronic properties of multi-metal RP oxides, in particular taking into account different distributions...

Shifting photocatalytic oxygen activation towards 3‐electron (e⁻) pathway to hydroxyl radicals, instead of the normal 1 e⁻ to superoxide radicals, becomes increasingly important for pollution degradation since hydroxyl radicals possess a high oxidation potential (2.80 V). Here, we demonstrate a selective oxygen activation to hydroxyl radicals via 3...

Helicity‐resolved ultrafast transient absorption spectroscopy is used to study spin‐valley polarization dynamics in a vertically stacked MoSe2/WSe2 heterostructure. The experimental findings reveal details of interlayer charge transfer on ultrafast timescales, showing that the spin‐valley polarized state of photoexcited carriers is conserved during...

We present an in-depth spectral characterization of the fundamental optical and optoelectronic properties of few-layer ZrSe3, a layered semiconductor of the group IV–V transition metal trichalcogenide family known for its in-plane anisotropic structure and quasi-1D electrical and optical characteristics. Our comprehensive analysis, conducted at bot...

Alkynylallenes offer the varied reactivity patterns of two different multiple bond linkages either separately or in concert. Initially, a short overview of their syntheses, structures, rearrangement mechanisms and synthetic utility, especially when treated with transition metal reagents such as gold(I), silver(I), platinum metals or metal carbonyls...

The development of rechargeable lithium-ion batteries with high-strength density and long-cycle lifestyles is essential to address the growing demand for dense storage in various technology applications, including portable electronics, hybrid and electric vehicles, and power system. grid-scale energy storage. All of these must be sustainable electr...