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 ...

we optimized the geometries of the graphene and graphene with hydrogen using pw91vwn, pwcipl,mpwlyp, g96lyp, g96141.0-210.6-310, 6-31g*ievels of theory and compared our results with each other.we present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 a also wecalcul...

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...

to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...

The adsorption behavior of hydrogen for synthesized graphitic carbon nitride (g-C3N4) and graphene oxide nanosheets was compared. The structure of the prepared g-C3N4 and graphene oxide samples were studied using TEM, FT-IR spectroscopy and surface area analysis. Textural results of the prepared nanosheets show that the surface area, total pore volume, and average internal diameter of g-C3N4 an...

In this study pre-combustion capture of carbon dioxide from hydrogen was performed using a 5A zeolite adsorber. A one column thermal pressure swing adsorption (TPSA) process was studied in the bulk separation of a CO2/H2 mixture (50:50 vol%). The adsorption dynamics of the zeolite bed were investigated by breakthrough experiments to select the suitable range for operational factors in the desig...

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...

Currently, platinum-based electrocatalysts show the best performance for hydrogen evolution. All hydrogen evolution reaction catalysts should however obey Sabatier's principle, that is, the adsorption energy of hydrogen to the catalyst surface should be neither too high nor too low to balance between hydrogen adsorption and desorption. To overcome the limitation of this principle, here we choos...

The adsorption of hydrogen on carbon nanotubes and activated carbons has generated considerable interest in relation to hydrogen storage for fuel cells applications[1-3]. However, the widespread use of hydrogen as a fuel is limited by the lack of a convenient and cost-effective method of hydrogen storage. Adsorption of supercritical hydrogen is limited by the low interaction energy between hydr...