Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …

Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

Water splitting, an efficient technology to produce purified hydrogen, normally requires high
cell voltage (> 1.5 V), which restricts the application of single atoms electrocatalyst in water …

With the energy crisis and environmental pollution, the development of sustainable new
energy has become an urgent priority. These considerations make society aware that green …

Hardness can be defined microscopically as the combined resistance of chemical bonds in
a material to indentation. The current review presents three most popular microscopic …

Energy storage devices are the key components for successful and sustainable energy
systems. Some of the best types of energy storage devices right now include lithium-ion …

Most of the studied two-dimensional (2D) materials are based on highly symmetric
hexagonal structural motifs. In contrast, lower-symmetry structures may have exciting …

First principles calculations were performed to investigate the structural, elastic, and
electronic properties of Ir N 2 for various space groups: cubic F m-3 m and P a-3, hexagonal …

Strong metal-support interaction has been explored as an efficient way in heterogeneous
catalysis to modulate the electronic structure of active metal for enhanced catalytic activity …

Poly-nitrogen compounds have been considered as potential high energy density materials
for a long time due to the large number of energetic N–N or N= N bonds. In most cases high …