In this paper, we have studied the hydrogen adsorption onto CNCs and BNNCs nano-cones using GCMC simulations. The effects of length and cone apex angle on adsorption property have been investigated. Our results show that with increasing the pressure and decreasing the cone length and cone apex angle except for CNC-300˚, the hydrogen adsorption onto the BNNCs and CNCs was increased. It was also ...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

The physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of B3LYP/6-31G* at the level of theory on Gaussian 03 software. A variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

In recent years energy shortage and environmental impacts due to consuming fossil fuels have led to developing renewable energy sources systems. Since these sources are not reliable and are usually time dependent, an energy storing system like hydrogen production is required. In this regard, PEM electrolyzer can be efficiently used to decompose liquid water into hydrogen and oxygen. Because of ...

the present paper aims to investigate the role of open metal site metal-organic frameworks (mofs) on hydrogen adsorptivity using periodic boundary condition (pbc) density functional theory (dft). hence, mil-47-m (m = v and fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. four different chemical sites were identified in every cluster sect...

The physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of B3LYP/6-31G* at the level of theory on Gaussian 03 software. A variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. on account of their importance, a theoretical procedure was applied for the study of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. all geometry structures were optimized by m...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...