The stronger absorption of intermediate molecules, the lower free energy barrier, and the smaller band gap as well as the charge accommodation mechanism compared with the intrinsic case reveal that Co-doped CsPbBr3 could be a promising candidate for CO2 reduction.

Na-ion batteries are viewed as the alternative to Li-ion batteries for similar electrochemical properties, while they always suffer from a low capacity. Na–O2 batteries are important due to their high energy density; however, they are usually limited by high overpotential. In this manuscript, 16 different heterostructures of TMDs with MXenes (bare and O-terminated case) are constructed and their potential in the application of sodium-ion batteries (SIBs) and Na–O2 batteries is explored. Among these structures, it is proved that only the heterostructures of VS2 with O-terminated MXenes could load five layers of Na+ ions, while the others will have a distortion when Na+ ions intercalate or diffuse in the interlayer or the second adsorption layer. The ultrasmall diffusion barrier of Na+ ion denotes that these structures have a fast charge/discharge speed, and the ultrasmall open circuit voltages (OCVs) of 0.18 and 0.21 V prove that they are promising candidates for SIBs. The ultralow overpotential 0.55 V/0.20 V for the ηORR/ηOER means that the O facet of the VS2/Ti2CO2 heterostructure also has a great potential in the application of Na–O2 batteries. These simulations prove that the heterostructures constructed by TMDs with MXenes have great potential in SIBs and Na–O2 batteries and are important for future battery design.

The M‐to‐N2 π‐backdonation weakens the triple bond of N2 and shall promote the sluggish electrochemical nitrogen reduction reaction (ENRR). By using weak σ‐ and π‐donating graphdiyne (GDY) as a supporting material, herein, a versatile approach is described to stabilize low‐valence metal single atoms (SA) on GDY (M SA/GDY; M = Cr, Mo, W, Mn, and Re). Under the rigorous ENRR protocol, an activity trend of Re SA/GDY > Mo SA/GDY > Cr SA/GDY > W SA/GDY >> Mn SA/GDY (no activity) is delivered. Theoretical calculations reveal that the strong M‐to‐N2 π‐backdonation of Re SA/GDY renders a low energy requirement of +0.39 eV for the reductive hydrogenation of *N2 to *NNH, which is considered as the bottleneck of ENRR. A novel NH3 desorption mechanism through N2 or H2O aided ligand exchange mechanism is proposed to facilitate the NH3 desorption from Re SA/GDY with a low energy input of +0.83 eV for the distal and mix pathways. This study expands the scope of low‐valance SA with boosted π‐backdonation capacity and offers new mechanistic insights for ENRR.

In the long‐running of sulphur hexafluoride (SF6)‐insulated equipment, SF6 inevitably decomposes to various decomposition products under electric discharge, including SOF2 and SO2F2. In this work, single Pt modified molybdenum disulphide (Pt‐MoS2) monolayer, and double Pt modified molybdenum disulphide (Pt2‐MoS2) monolayer are proposed to analyse its adsorption and sensing properties to SOF2 and SO2F2 with single and double gas molecules adsorption based on density functional theory. The adsorption energy, density of states, and molecular orbit theory are employed to analyse the adsorption and sensing mechanism. It turns out that the Pt‐MoS2 and Pt2‐MoS2 present outstanding adsorption capacity to gas molecules. Specifically, double SOF2 adsorption on Pt2‐MoS2 shows the best adsorption performance, and the conductivity of the adsorption system changes the most in the adsorption process. Overall, both Pt‐MoS2 and Pt2‐MoS2 perform as an excellent gas sensor. This study provides a theoretical basis to develop Pt‐MoS2 and Pt2‐MoS2 based materials for SOF2 and SO2F2 detection in SF6‐insulated equipment.

The dynamics of an inverted flexible plate with a free leading-edge and a fixed trailing-edge in a uniform flow has been studied numerically by an immersed boundary-lattice Boltzmann method for the fluid flow and a finite element method for the plate deformation. Mechanisms underlying the dynamics of the fluid-plate system are elucidated systematically. A series of distinct states of the plate deformation and motion are identified and can be described as straight, flapping, deflected, deflected-flapping, and asymmetric-flapping states. Which state to occur depends mainly on the bending stiffness and aspect ratio of the plate. The forces exerted on the plate and the elastic strain energy of the plate are analyzed. It is found that the flapping state can improve the conversion of fluid kinetic energy to elastic strain energy. In addition, the effects of the mass ratio of the plate and the fluid, the Reynolds number, and the angle of attack of the uniform flow on the dynamics and the elastic strain energy of flexible plate are also investigated in detail. The vortical structures around the plate are given to discuss the connection of the evolution of vortices with the plate deformation and motion. The results obtained in this study provide physical insight into the understanding of the mechanisms on the dynamics of the fluid-plate system.