In this paper, a hydroxylated graphite surface is generated as a hydrophilic oleophobic material for the application of oil-water separation, and the effects of hydroxyl density on the three-phase wettability are studied in oil-water-graphite systems. We analyze the adsorption of water molecules on the hydroxylated surfaces and obtain the relationship between water-oil-solid interfacial propert...

Atomic hydrogen adsorption energies on bimetallic overlayer systems have been determined by periodic density functional theory calculations within the generalized gradient approximation. On the pseudomorphic Pd/Cu(111) surface, both the substrate interaction and the lattice compression of the Pd overlayer lead to smaller hydrogen binding energies. For pseudomorphic Cu/Pd(111), on the hand, the ...

The interaction of hydrogen molecules with clean and hydrogen-precovered surfaces has been studied using ab initio molecular dynamics simulations based on density functional theory. In particular, the dependence of the dissociative adsorption probability on the hydrogen coverage and the relaxation of hot hydrogen atoms after dissociation have been addressed. The simulations unravel the crucial ...

in this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (swcnt) in a square arrays. to this aim, we have employed equilibrium molecular dynamics (md) simulation. our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

Tetrahedral model iridium species [Ir(4)H(n)](q+) of different charge and hydrogen loading were described at the density functional level. The energy of dissociative adsorption of hydrogen was calculated to vary in the small interval from -63 kJ mol(-1) to -77 kJ mol(-1) (per H atom). Adsorption of hydrogen on Ir(4) and Ir(4)(+) induces an oxidation of the metal moiety, whereas the highly charg...

Ab initio molecular dynamics in the generalized gradient approximation to density functional theory and ground-state relaxations are used to study the interaction between molecular hydrogen and the metal-organic framework with formula unit Zn4O(O2C-C6H4-CO2)3. Five symmetrically unique adsorption sites are identified, and calculations indicate that the sites with the strongest interaction with ...

A highly stable porous lanthanide metal-organic framework, Y(BTC)(H2O).4.3H2O (BTC = 1,3,5-benzenetricarboxylate), with pore size of 5.8 A has been constructed and investigated for hydrogen storage. Gas sorption measurements show that this porous MOF exhibits highly selective sorption behaviors of hydrogen over nitrogen gas molecules and can take up hydrogen of about 2.1 wt % at 77 K and 10 bar...

The hydrogen storage mechanism of SWNTs was studied through molecular dynamics simulations. Assuming the simple physical adsorption of hydrogen to the surface of SWNTs, potential forms between H2-H2 and C-H2 were both expressed by Lennard-Jones functions. Fixing the relative coordinates of carbon atoms to the center of mass of each SWNT, the center of mass motion was modeled with the van der Wa...

The adsorption of equimolar binary mixtures of hydrogen-carbon dioxide, hydrogen-methane, and methane-carbon dioxide in porous material models is determined by grand canonical Monte Carlo simulations. The material models have an adsorbent surface similar to that of nanofibers with a herringbone structure. Our main result, which is relevant for hydrogen purification and carbon dioxide capture, i...