To explore the possibility of hydrogen storage, we conducted dispersion-corrected density
functional theory (DFT-D3) simulations on pristine, defected and metals (including Na and K …

The sustainable development of hydrogen energy is a priority task for a possible solution to
the global energy crisis. Hydrogen is a clean and renewable energy source that today is …

The investigation on ordinary hydrogen barrier composite coatings has been limited in terms
of corrosion and high-pressure hydrogen environments, which significantly restricts its …

The depletion of reliable energy sources and the environmental and climatic repercussions
of polluting energy sources have become global challenges. Hence, many countries have …

In this work, nitrogen-doped graphene foam was synthesized by using hydrothermal routes.
In the first step, graphene was synthesized by utilizing a modified Hummer's method and …

At present, hydrogen storage by physisorption is being investigated on novel polycrystalline
carbon nanotubes (PCNTs) in order to utilize them for large-scale applications. Large-sized …

To accelerate the exploration of modified graphene hydrogen storage materials, this paper
proposes a Data-Driven Exploration Framework (DDEF) based on the best-fitting machine …

We present herein a polynomial chaos-Kriging (PC-Kriging)-based molecular dynamics
(MD) simulation framework of twisted bilayer graphene (tBLG) structures to investigate the …

We performed first-principles calculations to investigate hydrogen (H2) storage properties of
bare and calcium (Ca)-decorated polygon-graphenes, ie, biphenylene and ψ-graphene …

Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H 2) binding
energies and capacities in 2D boron-based materials. However, it is unclear if and how …