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.

An impurity intermediate band due to Pb doping induced promising thermoelectric performance of Ca5In2Sb6.

Band engineering is one of the effective approaches for designing ideal thermoelectric materials. Introducing an intermediate band in the band gap of semiconducting thermoelectric compounds may largely increase the carrier concentration and improve the electrical conductivity of these compounds. We test this hypothesis by Pb doping in Zintl Ca5In2Sb6.

Predicted boron-carbide compounds: a first-principles study.

By using developed particle swarm optimization algorithm on crystal structural prediction, we have explored the possible crystal structures of B-C system. Their structures, stability, elastic properties, electronic structure, and chemical bonding have been investigated by first-principles calculations with density functional theory. The results show that all the predicted structures are mechanically and dynamically stable.

The relationship between the electronic structure and thermoelectric properties of Zintl compounds M2Zn5As4 (M = K, Rb).

The electronic structure and the thermoelectric properties of M2Zn5As4 (M = K, Rb) are studied by the first principles and the semiclassical BoltzTraP theory. It is determined that they are semiconductors with an indirect band gap of about 1 eV, which is much larger than that of Ca5Al2Sb6 (0.50 eV).