The increasing demand for energy storage materials has gained considerable attention of
scientific community toward the development of hydrogen storage materials. Hydrogen has …

The adsorption of hydrogen (H 2) molecules on MoS 2 monolayers doped with Fe, Co, Ni,
Ru, Rh, Pd, Os, Ir or Pt was calculated via first-principle density functional theory (DFT). The …

Hydrogen storage on cation-decorated biphenylene carbon (BPC) and nitrogenated holey
graphene (C 2 N) layered materials are addressed by dispersion-corrected density …

Abstract Effect of external field on CO 2 adsorption into graphene oxide framework (GOF)
was studied by molecular dynamics simulation. Two regimes of electric and magnetic field in …

ABSTRACT Benzene (C6H6) and polycyclic hydrocarbons such as naphthalene (C10H8),
anthracene (C14H10) and coronene (C24H12) are well known aromatic organic …

In this study, we propose a simple and yet effective approach for capture and storage of CO2
by C6Li6. C6Li6 possesses a planar star‐like structure, whose ionization energy is lower …

Organic superalkalis are carbon-based species possessing lower ionisation energy than
alkali atom. We study the M C6Li6 (M= Li, Na, and K) complexes and their cations by …

External electric fields (EEFs) offer a unique opportunity to tune certain activity of molecules
by orienting the alignment of the electric field along the specific axis. The second-order NLO …

Hydrogen storage has become a challenge for many researchers in recent years because it
is a clean, cheap, and non-pollutant molecule existing in nature. Hence, in this paper, we …

Abstract Effect of length of linker inter-space was studied on the adsorption capacity of CO 2
by graphene oxide framework (GOF). Effect of linker inter-space of 14, 11, and 8 Å was …