A theoretical investigation on the OER and ORR activity of graphene-based TM-N and TM-NX (X = B, C, O, P) single atom catalysts by density functional theory calculations.

Single-atom catalysts (SACs) have shown promising activity in electrocatalysis, such as CO reduction (CORR), the oxygen evolution reaction (OER) and the oxygen reduction reaction (ORR). Transition-metal-embedded N-doped graphene (M-N-C) with TM-N active sites (where TM represents a transition metal) is a representative SAC family that has attracted the most attention in both experimental and theoretical studies. However, TM-N type M-N-C has received less attention than TM-N, although some experimental studies have reported its excellent activity in OER and CORR.

Optimized Carbon Coupling for Enhanced Ethylene Production via a Unique Single-Atom-Substrate Synergy Mechanism within Photocatalytic Processes.

The utilization of solar-driven technologies for the direct conversion of methanol (CHOH) into two or multi-carbon compounds through controlled carbon-carbon (C-C) coupling is an appealing yet challenging objective. In this study, we successfully demonstrate the photocatalytic CHOH coupling to ethylene (CH), a valuable chemical raw material, by employing a carbon nitride-based catalyst. Specifically, we modify the layered polymer carbon nitride (PCN) photocatalyst through the incorporation of Au single atoms (Au/PCN) using a chemical-scissors method.

Flexomagnetoelectric Effect in Sr_{2}IrO_{4} Thin Films.

Symmetry engineering is explicitly effective to manipulate and even create phases and orderings in strongly correlated materials. Flexural stress is universally practical to break the space-inversion or time-reversal symmetry. Here, by introducing strain gradient in a centrosymmetric antiferromagnet Sr_{2}IrO_{4}, the space-inversion symmetry is broken accompanying a nonequivalent O p-Ir d orbital hybridization along the z axis.

Nanoconfined tandem three-phase photocatalysis for highly selective CO reduction to ethanol.

The conversion of CO and HO into ethanol with high selectivity photocatalysis is greatly desired for effective CO resource utilization. However, the sluggish and challenging C-C coupling hinders this goal, with the behavior of *CO holding the key. Here, a nanoconfined and tandem three-phase reaction system is established to simultaneously enhance the *CO concentration and interaction time, achieving an outstanding ethanol selectively of 94.

Prediction of pure carbon crystals with intrinsic antiferromagnetism: polymerized from C fullerenes.

Pure carbon materials with magnetic properties have attracted considerable research interest due to their advantages over traditional magnetic materials. Nevertheless, such materials are exceedingly rare. Disrupting the Kekulé valence structures in carbon materials potentially leads to the emergence of magnetism.

Moiré Engineering of Spin-Orbit Torque by Twisted WS Homobilayers.

Artificial moiré superlattices created by stacking 2D crystals have emerged as a powerful platform with unprecedented material-engineering capabilities. While moiré superlattices are reported to host a number of novel quantum states, their potential for spintronic applications remains largely unexplored. Here, the effective manipulation of spin-orbit torque (SOT) is demonstrated using moiré superlattices in ferromagnetic devices comprised of twisted WS/WS homobilayer (t-WS) and CoFe/Pt thin films by altering twisting angle (θ) and gate voltage.

Prediction of superhard CN compounds with metal-free magnetism and narrow band gaps.

The scarcity of superhard materials with magnetism or a narrow band gap, despite their potential applications in various fields, makes it desirable to design such materials. Here, a series of CN compounds are theoretically designed by replacing different numbers of nitrogen atoms with carbon atoms in the synthesized CN compound. The results indicate that the compounds CN and CN possess both superhardness and antiferromagnetic ordering due to the introduction of low-coordinated carbon atoms.

Inserting auxeticity into graphene oxide bottom-up strategy.

Carbon-based materials that process a wide bandgap, high mechanical performance, thermal stability and adjustable characteristics are in high demand. Auxeticity is one of the factors that helps enhances the mechanical performance. Based on this concept, two stable layered carbon-based materials, namely α-CO and β-CO, are proposed.

Solar-driven CO-to-ethanol conversion enabled by continuous CO transport a superhydrophobic CuO nano fence.

The overall photocatalytic CO reduction reaction presents an eco-friendly approach for generating high-value products, specifically ethanol. However, ethanol production still faces efficiency issues (typically formation rates <605 μmol g h). One significant challenge arises from the difficulty of continuously transporting CO to the catalyst surface, leading to inadequate gas reactant concentration at reactive sites.

Enhanced electrocatalytic hydrogen evolution from nitrogen plasma-tailored MoS nanostructures.

Two-dimensional (2D) layered transition metal dichalcogenides such as MoS have been viewed as the most favorable candidates for replacing noble metals in catalyzing the hydrogen evolution reaction in water splitting owing to their earth abundance, superb chemical stability, and appropriate Gibbs free energy. However, due to its low number of catalytic sites and basal catalytic inertia, the pristine MoS displayed intrinsically unsatisfactory HER catalytic activity. Here, the hydrogen evolution catalytic activities of nanostructured MoS powder before and after plasma modification with nitrogen doping were experimentally compared, and the influence of treatment parameters on the hydrogen evolution catalytic performance of MoS has been studied.

Gradient Nitrogen Doping in the Garnet Electrolyte for Highly Efficient Solid-State-Electrolyte/Li Interface by N Plasma.

Solid-state lithium batteries (SSBs) have been widely researched as next-generation energy storage technologies due to their high energy density and high safety. However, lithium dendrite growth through the solid electrolyte usually results from the catastrophic interface contact between the solid electrolyte and lithium metal. Herein, a gradient nitrogen-doping strategy by nitrogen plasma is introduced to modify the surface and subsurface of the garnet electrolyte, which not only etches the surface impurities (e.

Superhard bulk CN compounds with metal-free magnetism assembled from two-dimensional CN: a first-principles study.

Enriching the electronic properties of superhard materials is very important to extend their applications, and some superhard materials with metallic or superconducting characteristics have been designed theoretical or experimental methods. However, their magnetic features have scarcely been studied, since most of them are limited to nonmagnetic ordering. Here, with the help of first-principles calculations, a series of CN compounds are designed by stacking CN sheets with different sequences.

Tailoring the Microstructure of Porous Carbon Spheres as High Rate Performance Anodes for Lithium-Ion Batteries.

Benefiting from their high surface areas, excellent conductivity, and environmental-friendliness, porous carbon nanospheres (PCSs) are of particular attraction for the anodes of lithium-ion batteries (LIBs). However, the regulation of carbon nanospheres with controlled pore distribution and graphitization for delivering high Li storage behavior is still under investigation. Here, we provide a facile approach to obtain PCSs with different microstructures via modulating the carbonization temperatures.

Second-order Jahn-Teller effect induced high-temperature ferroelectricity in two-dimensional NbOX (X = I, Br).

Based on the first-principles calculations, we investigated the ferroelectric properties of two-dimensional (2D) materials NbOX (X = I, Br). Our cleavage energy analysis shows that exfoliating one NbOI monolayer from its existing bulk counterpart is feasible. The phonon spectrum and molecular dynamics simulations confirm the dynamic and thermal stability of the monolayer structures for both NbOI and NbOBr.

Overall Photocatalytic CO Reduction over Heterogeneous Semiconductor Photocatalysts.

The overall photocatalytic CO reduction reaction (PCRR), which uses solar energy to convert CO and H O into chemical feedstocks or fuels without sacrificial reagents, plays a momentous role in CO utilization and solar energy conversion. However, significant challenges remain in achieving efficient conversion. Researchers have explored various strategies to realize the overall PCRR efficiently.

Exploring the catalytic activity of graphene-based TM-NC single atom catalysts for the oxygen reduction reaction density functional theory calculation.

Electrocatalysts for the oxygen reduction reaction (ORR) are extremely crucial for advanced energy conversion technologies, such as fuel cell batteries. A promising ORR catalyst usually should have low overpotentials, rich catalytic sites and low cost. In the past decade, single-atom catalyst (SAC) TM-N (TM = Fe, Co, ) embedded graphene matrixes have been widely studied for their promising performance and low cost for ORR catalysis, but the effect of coordination on the ORR activity is not fully understood.

Optimized Pinecone-Squama-Structure MoS-Coated CNT and Graphene Framework as Binder-Free Anode for Li-Ion Battery with High Capacity and Cycling Stability.

Extensive research has been conducted on the development of high-rate and cyclic stability anodes for lithium batteries (LIBs) due to their high energy density. Molybdenum disulfide (MoS) with layered structure has garnered significant interest due to its exceptional theoretic Li storage behavior as anodes (670 mA h g). However, achieving a high rate and long cyclic life of anode materials remains a challenge.

Interface Engineering Modulated Valley Polarization in MoS/BN Heterostructure.

Layered transition metal dichalcogenides (TMDs) provide a favorable research platform for the advancement of spintronics and valleytronics because of their unique spin-valley coupling effect, which is attributed to the absence of inversion symmetry coupled with the presence of time-reversal symmetry. To maneuver the valley pseudospin efficiently is of great importance for the fabrication of conceptual devices in microelectronics. Here, we propose a straightforward way to modulate valley pseudospin with interface engineering.

Understanding the piezocatalytic properties of the BaTiO(001) surface density functional theory.

Piezoelectric materials have been reported to possess catalytic activity under mechanical excitation, such as by ultrasonic waves or collisions. Energy band theory (EBT) is often used to explain the piezocatalytic phenomenon caused by the strain-induced charge separation, but the correlation between the piezoelectric polarization and catalytic activity has still not been fully understood in early theoretical studies with the EBT model. To reveal the intrinsic connection between the piezoelectric feature and surface catalytic activity, in this work, we employ first-principles Density Functional Theory (DFT) to investigate the prototype piezocatalyst BaTiO (001) surface (BTO).

Bimetal-MOF and bacterial cellulose-derived three-dimensional N-doped carbon sheets loaded Co/CoFe nanoparticles wrapped graphite carbon supported on porous carbon nanofibers: An efficient multifunctional electrocatalyst for Zn-air batteries and overall water splitting.

In this work, a three-dimensional (3D) multifunctional Co/CoFeNC@N-CNF electrocatalyst was first synthesized by the pyrolysis of a CoFe bimetal-centred metal-organic framework (MOF) and bacterial cellulose (BC). The initial potential and half-wave potential of Co/CoFeNC@N-CNF can reach 0.99 V and 0.

First-principles calculations of monolayered AlTe: a promising 2D donor semiconductor with ultrahigh visible light harvesting.

Atomically thin two-dimensional (2D) crystals have piqued the curiosity of researchers due to their unique features and potential applications, such as catalysis and ion batteries. One essential and desirable aspect of 2D materials is that they have a large photoreactive contact surface for optical absorption. Here, a 2D crystal is proposed that possesses a moderate adjustable indirect band gap of 1.

Bimetallic Organic Framework-Decorated Leaf-like 2D Nanosheets as Flexible Air Cathode for Rechargeable Zn-air Batteries.

Exploring highly active and robust self-supporting air electrodes is the key for flexible Zn-air batteries (FZABs). Therefore, we report a novel 3D structural bimetal-based self-supporting electrode consisting of hybrid Cu, Co nanoparticles co-modified nitrogen-doped carbon nanosheets on carbon cloth (Cu, Co NPs@NCNSs/CC), which displays excellent electrochemical activity and durability of the oxygen reduction/evolution reaction (ORR/OER). The Cu, Co NPs@NCNSs/CC exhibits a half-wave potential of 0.

Facet Control of Nickel Nitride Nano-Framework for Efficient Hydrogen Evolution Electrocatalysis via Auxiliary Cooling Assisted Plasma Engineering.

The precise facet modulation of transition metal nitrides (TMNs) has been regarded as an essential issue in boosting electrocatalytic H production. Compared to thermal nitridation, the plasma technique serves as a favorable alternative to directly achieve TMNs, but the apparent surface heating effect during plasma treatment inevitably causes the thermally stabilized nitride formation, resulting in the deterioration of the highly reactive facet. To optimize the hydrogen evolution reaction (HER) behavior, an auxiliary cooling assisted plasma system to selectively expose Ni N (2-10) with favorable activity by controlling surface heating during plasma nitridation is designed.