Storage of hydrogen in solid-state materials offers a safer and compacter way compared to
compressed and liquid hydrogen. Vanadium (V)-based alloys attract wide attention, owing to …

Within density functional theory (DFT), we have investigated the structural, elastic, electronic,
magnetic, and thermoelectric properties of XCrSb (X= Fe and Ni) half-Heusler (HH) alloys …

AB 2-type alloys have been widely used for metal hydride hydrogen compressors and
hydrogen storage systems. The crystal structure and hydrogen storage properties mostly rely …

Lattice strain potentially alters hydrogen (H) behaviors in structural materials and thus H-
induced damages. Herein, we computationally investigate effects of lattice strain on H …

To improve the resistance to hydrogen embrittlement and hydrogen permeation
performance of vanadium (V) membranes, first-principles calculations were employed to …

Covalent organic frameworks (COFs) are promising materials for membrane separation
thanks to their adjustable topological structures and surface properties of nanopores …

The adsorption and diffusion behaviors of hydrogen on M-doped Ti (0001) surfaces are
investigated by first-principles calculations. The surface energies of M-doped surfaces follow …

High-pressure-metal-hydride used in metal hydride hydrogen compressors is regarded as a
crucial material for hydrogen refueling stations. Revealing the correlation between the …

The stability and electronic and optical properties of two-dimensional (2D) SnTe monolayer
has been systematically studied by using first-principles calculations based on density …

Spinel LiMn2O4 (LMO) with a three-dimensional structure has become one of the cathode
materials that has gained the most interest due to its safety, low price and abundant …