Since the turn of the new century, the increasing demand for high-performance energy storage systems has generated considerable interest in rechargeable ion batteries.

Bilayer ZrS2-based vdW heterostructures are proposed as efficient photocatalysts for water splitting under visible light.

The loss of sulfur in the cathode of a lithium sulfur battery (LSB) severely hinders the practical application of LSBs, and so do the insulativity of S and its lithiation end products. The incorporation of MXene can significantly improve the performance of LSBs; however, the underlying mechanism at the atomic scale has not been deeply explored. In the present work, by using density functional theory calculations, we systemically studied the interactions of lithium (poly)­sulfides (Li2S m ) on Ti-based bare MXenes (Ti n X n–1) and surface functionalized Ti2C with −F, −O, and −OH groups. Through analyzing the geometric and electronic structures, binding energies, and deformation charge densities of Li2S m adsorbed MXenes, we found that the strong Ti–S bonds dominate the interactions between Li2S m and MXenes. The strong Coulombic interactions help cathodes to confine S from dissolution. Besides, the conductivities of MXenes and Li2S m @MXenes are beneficial for the overall performance of the LSB. These will provide in-depth theoretical guidance support for the utilization of MXene in LSBs.

We theoretically demonstrate that N-substitutional doping dramatically reduces the diffusion barrier for oxygen passing through the pores of polyphenylene, leading to a massive enhancement in O2 selectivity over various harmful gases with excellent permeance at appropriate temperatures for O2 across an N-doped polyphenylene in a unit cell.

Using first-principles calculations and molecular dynamics simulations, we theoretically explored the potential applications of hexagonal boron nitride (h-BN) for H 2 /CH 4 separation. The h-BN with appropriate pores possesses excellent H 2 /CH 4 selectivity (>10 5 at room temperature). Furthermore, the adsorption energies (0.1 eV more or less) of both H 2 and CH 4 on the designed monolayer membranes are sufficiently low to prevent the blocking of the nanopores in a realistic separating process. Particularly, we demonstrate a highly promising membrane (h-BN with a triangular pore and a N9H9 rim) with a calculated diffusion barrier of 0.01 eV for H 2 diffusion, and the simulated flux of H 2 across the single layer is as large as 4.0 × 10 7 GPU at 300 K. Additionally, the estimated permeability of H 2 significantly exceeds the industrially accepted standard for gas separation over a broad temperature range. Therefore, our results suggest that porous boron nitride nanosheets will be applicable as new membranes for gas separation.