Promoted surface reconstruction of pentlandite via phosphorus-doping for enhanced oxygen evolution reaction.

The pentlandite FeNiS(abbreviated as FNS) is not efficient for water splitting because of its inferior performance for the oxygen evolution reaction (OER). This issue originates from the low activity and instability of FNS during the OER process but can be solved through appropriate doping. Herein, a P-doping strategy based on annealing in the presence of NaHPOas a phosphorus source upstream was employed on FNS to enhance its activity and stability toward OER.

Novel amorphous FeOOH-modified CoS nanosheets with enhanced catalytic activity in oxygen evolution reaction.

Efficient oxygen evolution reaction (OER) is vital for water electrolysis and advanced hydrogen energy production. However, the sluggish kinetics of this reaction require significant overpotentials, leading to high energy consumption. Therefore, developing OER electrocatalysts with exceptional performance and long-term durability is crucial for enhancing the energy efficiency and cost-effectiveness of the hydrogen production process.

Novel hollow core-shell ZnCdS@ZnInS/MoS nanocages with Z-scheme heterojunction for enhanced photocatalysis of hydrogen generation.

The development of low-cost and efficient metal sulfide photocatalysts through morphological and structural design is vital to the advancement of the hydrogen economy. However, metal sulfide semiconductor photocatalysts still suffer from low carrier separation and poor solar-to-hydrogen conversion efficiencies. Herein, two-dimensional ZnInS nanosheets were grown on ZnCdS hollow nanocages to construct ZnCdS@ZnInS hollow nanocages for the first time.

Rapid Surface Reconstruction of Pentlandite by High-Spin State Iron for Efficient Oxygen Evolution Reaction.

Triggering rapid reconstruction reactions holds the potential to approach the theoretical limits of the oxygen evolution reaction (OER), and spin state manipulation has shown great promise in this regard. In this study, the transition of Fe spin states from low to high was successfully achieved by adjusting the surface electronic structure of pentlandite. In situ characterization and kinetic simulations confirmed that the high-spin state of Fe promoted the accumulation of OH on the surface and accelerated electron transfer, thereby enhancing the kinetics of the reconstruction reaction.

Metalloborospherenes with a Stabilized Classical Fullerene-like Borospherene B Act as Nonlinear Optical Switches, Electron Reservoirs, Molecular Capacitors, and Molecular Reactors.

Using a new method of η-Li and η-Mg atoms capping the faces of the classical fullerene-like borospherene B, we theoretically predict an exohedral metalloborospherene MgLi&B molecule. Remarkably, a newfangled endoexo cage isomerism is proposed. Further, embedding Mg atoms in the B cage forms endohedral derivatives.

Prediction of future breakthroughs in materials synthesis and manufacturing techniques: a new perspective of synthesis dynamics theory.

The continuous development of different kinds of materials plays a significant role in social productivity. However, the lack of a complete synthesis kinetic theory has resulted in the absence of scientific guidance for the emergence of advanced manufacturing technologies, limiting the research and production of new types of materials. The present work aims at obtaining the basic form of the diffusion flux-driving force equation through the concept of ion diffusion so as to establish a synthesis kinetic theory.

Unveiling Interfacial Effects for Efficient and Stable Hydrogen Evolution Reaction on Ruthenium Nanoparticles-Embedded Pentlandite Composites.

Heterogenous catalysis is important for future clean and sustainable energy systems. However, an urgent need to promote the development of efficient and stable hydrogen evolution catalysts still exists. In this study, ruthenium nanoparticles (Ru NPs) are in situ grown on Fe Ni S support (Ru/FNS) by replacement growth strategy.

Active-site-enriched dendritic crystal Co/Fe-doped NiS electrocatalysts for efficient oxygen evolution reaction.

The electrochemical decomposition of water plays a critical role in green and sustainable energy. However, the development of efficient and low-cost non-noble metal catalysts to overcome the high potential of the anodic oxygen evolution reaction (OER) is still challenging. In this work, electrocatalysts with high OER activity were obtained by doping Co/Fe bimetals into NiS (CF-NS) a simple single-step hydrothermal method by adjusting the doping ratio of bimetals.

Reasonably optimized structure of iron-doped cobalt hydroxylfluoride for high-performance supercapacitors.

Cobalt hydroxylfluoride (CoOHF) is an emerging supercapacitor material. However, it remains highly challenging to effectively enhance the performance of CoOHF, which is limited by its poor electron and ion transport ability. In this study, the intrinsic structure of CoOHF was optimized through Fe doping (CoOHF-xFe, where x represents the Fe/Co feeding ratio).

Electron-ion conjugation sites co-constructed by defects and heteroatoms assisted carbon electrodes for high-performance aqueous energy storage.

Rapid preparation strategies of carbon-based materials with a high power density and energy density are crucial for the large-scale application of carbon materials in energy storage. However, achieving these goals quickly and efficiently remains challenging. Herein, the rapid redox reaction of concentrated HSO and sucrose was employed as a means to destroy the perfect carbon lattice to form defects and insert large numbers of heteroatoms into the defects to rapidly form electron-ion conjugated sites of carbon materials at room temperature.

Structure evolution and durability of Metal-Nitrogen-Carbon (M = Co, Ru, Rh, Pd, Ir) based oxygen evolution reaction electrocatalyst: A theoretical study.

Developing low-cost, high activity and stability oxygen evolution reaction (OER) catalysts is significantly important but still challenging for water electrolyzers. In this work, we calculated the OER activity and stability of Metal-Nitrogen-Carbon (MNC, M = Co, Ru, Rh, Pd, Ir) based electrocatalyst with different structures (MNC, MNC, MNC) using density functional theory (DFT) method. These electrocatalysts were divided into three groups based on the value of ΔG, that is ΔG > 1.

Improved Catalytic Activity and Stability of CoS by Se Incorporation for Efficient Oxygen Evolution Reaction.

Combining an excellent electrocatalytic activity with the good structural stability of CoS remains challenging for the oxygen evolution reaction (OER). In this study, density functional theory was used to demonstrate the importance of moderate adsorption strength with *O and *OOH intermediate species on CoS for achieving excellent electrocatalytic performances. A novel strategy was proposed to effectively optimize the *O oxidation to *OOH by introducing Se heteroatoms to adjust adsorption of the two intermediates.

Molybdenum disulfide loading on a Z-scheme graphitic carbon nitride and lanthanum nickelate heterojunction for enhanced photocatalysis: Interfacial charge transfer and mechanistic insights.

Interfacial design and the co-catalyst effect are considered to be effective to achieve separation and transport of photogenerated carriers in composite photocatalysts. In this study, a Z-scheme heterojunction was successfully combined with a co-catalyst to achieve a highly efficient LaNiO/g-CN/MoS photocatalyst. MoS flakes were loaded on a hybrid material surface, which was formed by LaNiO nanocubes embedded on layered g-CN, and a good heterostructure with multiple attachment sites was obtained.

Theoretical insight into surface structures of pentlandite toward hydrogen evolution.

Pentlandite (Fe,Ni)S is a promising transition-metal catalyst for the hydrogen evolution reaction. However, little is explained about the long activation process that has been observed in experiments, and its facet-dependent hydrogen evolution activity is still theoretically unrevealed. To explain some experimental phenomena and to guide subsequent studies, density functional theory calculations are used to study the main synthetic surfaces: (111) and (311) in this work.

Fe-N-C with Intensified Exposure of Active Sites for Highly Efficient and Stable Direct Methanol Fuel Cells.

Fe-N-C catalysts are promising candidates to replace expensive and scarce Pt-based catalysts for oxygen reduction reaction (ORR) in fuel cell devices. Herein, simultaneous improvement of activity and stability of Fe-N-C is achieved through exposing active sites via a surface modification strategy. Concretely, EDTAFe groups are anchored on the external surface of zeolitic imidazolate framework-8 (ZIF-8) through size limitation, followed by pyrolysis to obtain ZIF@EDTAFe-1%-950, whose surface active site density increases more than 1.

Synergistic effect of S-bridged Fe-Ni group on hydrogen evolution for pentlandite.

Pentlandite is reported to exhibit good catalytic activity in hydrogen evolution reaction (HER). Many studies have paid attention to metal catalysis of pentlandite. However, the nonmetal catalysis is not considered for HER.

Effect of an external electric field, aqueous solution and specific adsorption on segregation of Pt/M/Pt(111) (M = Cu, Pd, Au): a DFT study.

The oxygen reduction reaction (ORR) that occurs on the outermost layer of electrocatalysts is significantly affected by the composition and structure of the electrocatalysts. During the preparation of PtM alloy electrocatalysts, high-temperature annealing in an inert or reducing atmosphere could promote the segregation of M toward the core, forming a highly active Pt-skin structure. However, under fuel cell operating conditions, the adsorption of oxygen-containing groups could stimulate the easily dissolved M to segregate to the surface, reducing the activity and stability of the electrocatalysts.

Revealing the Intrinsic Peroxidase-Like Catalytic Mechanism of Heterogeneous Single-Atom Co-MoS.

The single-atom nanozyme is a new concept and has tremendous prospects to become a next-generation nanozyme. However, few studies have been carried out to elucidate the intrinsic mechanisms for both the single atoms and the supports in single-atom nanozymes. Herein, the heterogeneous single-atom Co-MoS (SA Co-MoS) is demonstrated to have excellent potential as a high-performance peroxidase mimic.

Single-atom cobalt array bound to distorted 1T MoS with ensemble effect for hydrogen evolution catalysis.

The grand challenge in the development of atomically dispersed metallic catalysts is their low metal-atom loading density, uncontrollable localization and ambiguous interactions with supports, posing difficulty in maximizing their catalytic performance. Here, we achieve an interface catalyst consisting of atomic cobalt array covalently bound to distorted 1T MoS nanosheets (SA Co-D 1T MoS). The phase of MoS transforming from 2H to D-1T, induced by strain from lattice mismatch and formation of Co-S covalent bond between Co and MoS during the assembly, is found to be essential to form the highly active single-atom array catalyst.

Interstitial Hydrogen Atom Modulation to Boost Hydrogen Evolution in Pd-Based Alloy Nanoparticles.

Rational control of the components of noble metal alloys is paramount for achieving satisfactory electrocatalytic performances. Though transition metals are commonly used to modify noble metals, many potential elements remain to be explored. Here, we interstitially modulate hydrogen atoms into RhPd nanoparticles to boost the alkaline hydrogen evolution reaction (HER).

The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method.

Heteroatom doped graphene as a single-atom catalyst for oxygen reduction reaction (ORR) has received extensive attention in recent years. In this paper, the ORR activity of defective graphene anchoring single heteroatom (IIIA, IVA, VA, VIA and VIIA) was systematically investigated using a dispersion-corrected density functional theory method. For all of the 34 catalysts, 14 of which were further analyzed, and the Gibbs free energy of each elementary reaction was calculated.

Anti-Site Defects-Assisted Enhancement of Electrogenerated Chemiluminescence from in Situ Mn-Doped Supertetrahedral Chalcogenide Nanoclusters.

Understanding and revealing the connection between defects and dopant for improving electrogenerated chemiluminescence (ECL) efficiency remain a constant challenge. In this work, the in situ Mn-doped MnZnInS supertetrahedral chalcogenide semiconductor nanoclusters (NCs) with an ECL efficiency as high as 27.1% was obtained, the corresponding ECL behaviors were investigated, and the vital role of more anti-site defects (ADs) introduced in situ on the ECL emission was elucidated.

Precise mono-Cu ion doping enhanced electrogenerated chemiluminescence from Cd-In-S supertetrahedral chalcogenide nanoclusters for dopamine detection.

Herein, the ECL behaviors of precise mono-Cu+ ion doped Cd-In-S supertetrahedral chalcogenide nanoclusters (Cu@CdInS NCs) were investigated, and the effect of mono-Cu+ ions at the vacancy site of NCs on ECL emission performance was also elucidated. Precise mono-Cu+ ion doping not only induced new ECL emission at 596 nm with enhanced efficiency as high as 21.72% relative to [Ru(bpy)3]2+, but also improved acid tolerance of the ECL performances of NCs.

The catalytic activity and mechanism of oxygen reduction reaction on P-doped MoS.

With the approaching commercialization of proton exchange membrane fuel cell technology, developing active, non-precious metal oxygen reduction reaction (ORR) catalyst materials to replace currently used Pt-based catalysts is a necessary and essential requirement in order to reduce the overall system cost. Here, we report a single-atom doped molybdenum disulfide sheet (short as X-MoS2) catalyst for the ORR using a dispersion-corrected density functional theory method. Of all the eleven X-MoS2 (X = B, C, N, O; Al, Si, P; Ga, Ge, As, and Se) systems, only the phosphorus atom doped molybdenum disulfide (P-MoS2) has an O2 adsorption energy close to that of a Pt(111) surface.

Enhanced Stability of Pt/M/WC(0001) Multilayer Alloys under Electrochemical Conditions: A First Principle Study.

A platinum (Pt) monolayer catalyst could greatly reduce the use of Pt. However, the core or subsurface transition metal could easily segregate to the surface and eventually selectively dissolve in the working conditions. In this work, a type of Pt/M/tungsten carbide (WC) multilayer structure catalyst has been designed using the density functional theory method.