Co/CoO@NC-CNTs modified separator of Li-S battery achieving the synergistic effect of adsorption-directional migration-catalysis via built-in electric field.

The shuttle effect of lithium polysulfides (LiPSs) and sluggish sulfur conversion kinetics have seriously hindered the commercial application of lithium-sulfur (Li-S) batteries. Currently, the adsorption and catalysis processes are emphasized; however, the diffusion process is often neglected. The delayed diffusion of the adsorbed LiPSs significantly reduce battery performance.

First-Principles Study of Discharge Products and Their Stability for Lithium-Nitrogen Batteries.

Li-N batteries present a relatively novel approach to N immobilization, and an advanced N/LiN cycling method is introduced in this study. The low operating overpotential of metal-air batteries is quite favorable to their stable cycling performance, providing a prospect for the development of a new type of battery with extreme voltage. The battery system of Li-N uses N as the positive electrode, lithium metal as the negative electrode, and a conductive medium containing soluble lithium salts as the electrolyte.

Electronic Properties of CrB/CoCO Superlattices by Multiple Descriptor-Based Machine Learning Combined with First-Principles.

In recent times, newly unveiled 2D materials exhibiting exceptional characteristics, such as MBenes and MXenes, have gained widespread application across diverse domains, encompassing electronic devices, catalysis, energy storage, sensors, and various others. Nonetheless, numerous technical bottlenecks persist in the development of high-performance, structurally flexible, and adjustable electronic device materials. Research investigations have demonstrated that 2D van der Waals superlattices (vdW SLs) structures comprising materials exhibit exceptional electrical, mechanical, and optical properties.

Selecting non-metal doped FeS as efficient sulfur cathode host for enhanced Li-S redox chemistry.

Lithium-sulfur batteries (LSBs) are considered as the development direction of the new generation energy storage system due to their high energy density and low cost. The slow redox kinetics of sulfur and the shuttle effect of lithium polysulfide (LiPS) are considered to be the main obstacles to the practical application of LSBs. Transition-metal sulfide as the cathode host can improve the Li-S redox chemistry.

First-principles study of the discharge electrochemical and catalytic performance of the sulfur cathode host FeMS (M = Ti, V).

Lithium-sulfur batteries (LSBs) are one of the most promising energy storage devices with high energy density. However, their application and commercialization are hampered by the slow Li-S redox chemistry. FeMS (M = Ti, V), as the sulfur cathode host, enhances the Li-S redox chemistry.

Double strengthening induced by grain boundary segregation of solute elements in gradient nano Ni-Co alloys.

Gradient induced unusual strain hardening achieves the equilibrium of the strength and plasticity of alloys, and is an important strategy for the optimization of the mechanical properties of metals and alloys. The segregation of solute elements can greatly improve the grain boundary stability, inhibit grain coarsening and promote the mechanical strength of the alloy. In our efforts, the segregation structure of the solute element Co was designed and added to the gradient nano Ni-Co alloy, and the two strengthening strategies were applied simultaneously in one structure.

Insights into the electrochemical properties of LiFeS after FeS discharging.

All-solid-state lithium-sulfur batteries (ASSLSBs) have high reversible characteristics owing to the high redox potential, high theoretical capacity, high electronic conductivity, and low Li diffusion energy barrier in the cathode. Monte Carlo simulations with cluster expansion, based on the first-principles high-throughput calculations, predicted a phase structure change from LiFeS (3̄1) to FeS (3̄) during the charging process. LiFeS is the most stable phase structure.

Insight into the Electronic Properties of Semiconductor Heterostructure Based on Machine Learning and First-Principles.

A first-principles approach is a powerful means of gaining insight into the intrinsic structure and properties of materials. However, with the implementation of material genetic engineering, it is still a challenging road to discover materials with high satisfaction. One alternative is to employ machine-learning techniques to mine data and predict performance.

Cluster expansion Monte Carlo study of indium-aluminum segregation and homogenization in CuInSe-CuAlSe pseudobinary alloys.

The influence of temperature and Al content on the segregation and homogenization behaviour of In-Al atoms in CuIn1-xAlxSe2 (CIAS) pseudobinary alloys is studied using a combination of cluster expansion Monte Carlo simulations and first-principles calculations. Such alloys are promising materials for a number of solar-energy-related applications. We found that the segregation of In-Al atoms in CIAS alloys with different Al contents occurs at relatively low temperatures.

Manganese doping mechanism in a CsPbIBr photovoltaic material: a first-principles study.

As a light absorbing material of perovskite solar cells, Mn-doped CsPbIBr has a better phase stability than the undoped one. In order to deeply understand the doping mechanism of Mn, the effect of substitutional and interstitial Mn doping on the structural, electronic and optical properties of CsPbIBr has been investigated by first-principles calculations based on density functional theory. It is found that the binding energy of both the substitutional and the interstitial Mn-doped CsPbIBr is negative and the binding energy difference between them is only 2.

Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.

In this work, the crystal properties, HOMO and LUMO energies, band gaps, density of states, as well as the optical absorption spectra of fullerene C and its derivative phenyl-C-butyric-acid-methyl-ester (PCBM) co-crystallised with various solvents such as benzene, biphenyl, cyclohexane, and chlorobenzene were investigated computationally using linear-scaling density functional theory with plane waves as implemented in the ONETEP program. Such solvates are useful materials as electron acceptors for organic photovoltaic (OPV) devices. We found that the fullerene parts contained in the solvates are unstable without solvents, and the interactions between fullerene and solvent molecules in C and PCBM solvates make a significant contribution to the cohesive energies of solvates, indicating that solvent molecules are essential to keep C and PCBM solvates stable.