By making use of first principles calculations, lithium-decorated (Li-decorated) and nitrogen-
doped (N-doped) penta-graphene (PG) was investigated as a potential material for …

Hydrogen is clean energy source that can replace fossil fuels, considering the great need for
clean and environmentally friendly energy. Researchers are busy developing new materials …

Under ab initio computations, several new inorganic electride compounds with high stability,
M@ x-Al12N12 (M= Li, Na, and K; x= b 66, b 64, and r 6), were achieved for the first time by …

Although the use of two-dimensional materials for hydrogen storage has been intensively
studied, finding reversible hydrogen storage material with high hydrogen gravimetric density …

Employing first principles density functional theory (DFT) based approach, the structure,
stability and hydrogen storage efficiency of a hydrogenated hexagonal boron nitride sheet …

We report a first-principle study of hydrogen adsorption on Platinum (Pt)-and Palladium (Pd)-
doped hexagonal boron nitride sheet. The results show that both isolate Pt and Pd atoms …

Graphene has been intensively investigated as a possible hydrogen storage medium due to
the spectacular properties granted by its two-dimensional nature. Since graphene's …

The adsorption of H2 on Ce-doped boron nitride nanotubes (BNNT) is investigated by using
density functional theory. For the Ce/BNNT system, it is found that Ce preferentially occupies …

Recently, an eye-catching boron monoatomic layer named χ 3 has been synthesized in lab
and subsequent studies have confirmed its high stability. As a novel borophene, the …

Solar Cells and Energy Materials takes an in-depth look at the basics behind energy, solar
energy as well as future and alternative energy materials. The author presents insights into …