Breaking the scaling relations of effective CO electrochemical reduction in diatomic catalysts by adjusting the flow direction of intermediate structures.

The electrocatalytic carbon dioxide reduction reaction (CORR) is a promising approach to achieving a sustainable carbon cycle. Recently, diatomic catalysts (DACs) have demonstrated advantages in the CORR due to their complex and flexible active sites. However, our understanding of how DACs break the scaling relationship remains insufficient.

Carrier modulation of one-dimensional MAPbSr(ICl) core-shell perovskite nanowires.

Low dimensional hybrid organic-inorganic perovskites (HOIPs) have become one of the most promising materials in solar cells, photodetectors, and lasers due to their low exciton binding energy, high bipolar carrier mobility, and long carrier lifetime. The effective separation and collection of photo-generated electrons and holes have always been crucial for a perovskite as a working medium for optoelectronic devices. However, the surface state of pristine perovskite nanowires causes recombination of electrons and holes at the edge of the energy band, leading to deactivation of charge carriers.

Highly efficient MoS/WS heterojunctions for the CO reduction reaction: strong electronic transmission.

Transition metal dichalcogenides (TMDs) possess several advantages, such as high conductivity, stable structure, and low cost, making them promising catalysts for carbon dioxide electroreduction. However, the high overpotential and the desorption characteristics of the reaction products during the reduction of carbon dioxide present significant challenges in the field of catalysis. In this study, we have further enhanced the catalytic activity of the original WS structure by constructing a heterojunction.

Enhanced Power Factor and Ultralow Lattice Thermal Conductivity Induced High Thermoelectric Performance of BiCuTeO/BiCuSeO Superlattice.

Based on the first-principles calculations, the electronic structure and transport properties of BiMChO (M=Cu and Ag, Ch=S, Se, and Te) superlattices have been studied. They are all semiconductors with indirect band gaps. The increased band gap and decreased band dispersion near the valence band maximum (VBM) lead to the lowest electrical conductivity and the lowest power factor for -type BiAgSeO/BiCuSeO.

Controlling the magnetic anisotropy of RuIr ( + = 3) clusters using the MgO(001) substrate.

Large perpendicular magnetic anisotropy energy (MAE) and flexible regulation of the magnitude and direction of MAE have great potential for application in information storage devices. Here, utilizing first-principles calculations, we investigated the magnetic properties of free and MgO(001) supported RuIr clusters (RuIr@MgO( + = 3)). The results indicate that the MAE of mixed clusters increases with the number of Ir atoms due to Ir having a strong coupling between the non-degenerate d and d states.

Graphdiyne-supported single-cluster electrocatalysts for highly efficient carbon dioxide reduction reaction.

The electrochemical CO reduction reaction (CORR) has become a promising technology to resolve globally accelerating CO emissions and produce chemical fuels. In this work, the electrocatalytic performance of transition metal (TM = Cu, Cr, Mn, Co, Ni, Mo, Pt, Rh, Ru and V) triatomic clusters embedded in a graphdiyne (GDY) monolayer (TM@GDY) for CORR is investigated by density functional theory (DFT) calculations. The results indicate that Cr@GDY possesses the best catalytic performance with a remarkably low rate-limiting step of 0.

Termination effects of single-atom decorated v-MoCT MXene for the electrochemical nitrogen reduction reaction.

The lack of the green, economical and high-efficient catalysts restrict the development of electrochemical nitrogen reduction reaction (NRR). By means of density functional theory (DFT) calculations, we have systematically investigated the NRR catalytic performance of single atoms decorated v-MoCT (T = O, F, OH, Cl, and Li) MXene (TM@v-MoCT). Our calculation results reveal the introduction of single atom can significantly improve the NRR activity and selectivity on v-MoCO, and Ir@v-MoCO system possesses the lowest limiting potential of only -0.

A DFT screening of single transition atoms supported on MoS as highly efficient electrocatalysts for the nitrogen reduction reaction.

The development of low-cost and highly efficient materials for the electrocatalytic nitrogen reduction reaction (NRR) under ambient conditions is an attractive and challenging topic in chemistry. In this study, the electrocatalytic performance of a series of transition metal (TM) atoms supported on MoS2 nanosheets (TM@MoS2) was systematically investigated using density functional theory (DFT) calculations. It was found that Re supported on MoS2 (Re@MoS2) has the best NRR catalytic activity with a limiting potential of -0.

A molecular device providing a remarkable spin filtering effect due to the central molecular stretch caused by lateral zigzag graphene nanoribbon electrodes.

Through the density functional theory, we studied molecular devices composed of single tetrathiafulvalene (TTF) molecules connected with zigzag graphene nanoribbon electrodes by four different junctions. Interestingly, some devices have exhibited half-metallic behavior and can bring out a perfect spin filtering effect and remarkable negative differential resistance behavior. The current-voltage characteristics show that these four devices possess different spin current values.

DBD Plasma Combined with Different Foam Metal Electrodes for CO Decomposition: Experimental Results and DFT Validations.

In the last few years, due to the large amount of greenhouse gas emissions causing environmental issue like global warming, methods for the full consumption and utilization of greenhouse gases such as carbon dioxide (CO) have attracted great attention. In this study, a packed-bed dielectric barrier discharge (DBD) coaxial reactor has been developed and applied to split CO into industrial fuel carbon monoxide (CO). Different packing materials (foam Fe, Al, and Ti) were placed into the discharge gap of the DBD reactor, and then CO conversion was investigated.

Exploration of Highly Efficient Blue-Violet Light Conversion Agents for an Agricultural Film Based on Structure Optimization of Triphenylacrylonitrile.

To obtain highly efficient blue-violet light conversion agents used for an agricultural film, six triarylacrylonitrile derivatives and their doping films were prepared. Further, the luminogens have the ability to convert ultraviolet light into blue-violet light and exhibit aggregation-dependent fluorescence emission and high-contrast fluorescence quantum yields from 0.004 to 0.

Structure and magnetic properties of icosahedral PdAg (x = 0-13) clusters.

In this article, we present a modified Velocity-Verlet algorithm that makes cluster system converge rapidly and accurately. By combining it with molecular dynamics simulations, we develop an effective global sampling method for extracting isomers of bimetallic clusters. Using this method, we obtain the isomers of icosahedral PdAg (x = 0-13).

Transition of recollision trajectories from linear to elliptical polarization.

Using a classical ensemble method, we revisit the topic of recollision and nonsequential double ionization with elliptically polarized laser fields. We focus on how the recollision mechanism transitions from short trajectories with linear polarization to long trajectories with elliptical polarization. We propose how this transition can be observed by meansuring the carrier-envelop-phase dependence of the correlated electron momentum spectra using currently available few-cycle laser pulses.

Electric field control of the magnetic anisotropy energy of double-vacancy graphene decorated by iridium atoms.

To solve the fundamental dilemma in data storage applications, it is crucial to manipulate the magnetic anisotropy energy (MAE). Herein, using first-principles calculations, we predict that the system of double-vacancy graphene decorated by iridium atoms possesses high stability, giant MAE, perpendicular-anisotropy and long-range ferromagnetic coupling. More importantly, the amplitude of MAE can be manipulated by electric fields.

High-temperature quantum anomalous Hall effect in honeycomb bilayer consisting of Au atoms and single-vacancy graphene.

The quantum anomalous Hall effect (QAHE) is predicted to be realized at high temperature in a honeycomb bilayer consisting of Au atoms and single-vacancy graphene (Au2-SVG) based on the first-principles calculations. We demonstrate that the ferromagnetic state in the Au2-SVG can be maintained up to 380 K. The combination of spatial inversion symmetry and the strong SOC introduced by the Au atoms causes a topologically nontrivial band gap as large as 36 meV and a QAHE state with Chern number C = -2.

Reversible switching of magnetic states by electric fields in nitrogenized-divacancies graphene decorated by tungsten atoms.

Magnetic graphene-based materials have shown great potential for developing high-performance electronic devices at sub-nanometer such as spintronic data storage units. However, a significant reduction of power consumption and great improvement of structural stability are needed before they can be used for actual applications. Based on the first-principles calculations, here we demonstrate that the interaction between tungsten atoms and nitrogenized-divacancies (NDVs) in the hybrid W@NDV-graphene can lead to high stability and large magnetic anisotropy energy (MAE).

First-principles prediction of magnetic superatoms in 4d-transition-metal-doped magnesium clusters.

We theoretically predict magnetic superatoms in the 4d-transition-metal-doped Mg8 clusters using a spin-polarized density functional theory method. We demonstrate that TcMg8 is highly energetically stable in both structure and magnetic states, and identify it as a magnetic superatom with a magnetic moment as large as 5 μB. The magnetic TcMg8 with 23 valence electrons has a configuration of 1S(2)1P(6)1D(10) closed shell and 2S(1)2D(4) open shell, complying with Hund's rule similar to the single atom.

Giant magnetic moment of the core-shell Co13@Mn20 clusters: first-principles calculations.

The core-shell clusters Co(13)@TM(20) with TM = Mn, Fe, Co, and Ni are investigated within first-principles simulations in the framework of density-functional theory. Huge magnetic moments have been found in the Co(13)@TM(20) clusters especially for the Co(13)@Mn(20) cluster with a giant magnetic moment of 113 μ(B). The large magnetic moments are mainly due to the special core-shell structure and the weak interaction between the TM and other atoms.