Molecular hydrogen and oxygen adsorptions on a (6, 6) armchair silicon nanotube have been studied by optimizing the distances of the admolecules from both inside and outside the tube. Full geometry and spin optimizations have been performed without any symmetry constraints with an all electron 3-21G* basis set and the B3LYP functional. The molecule is originally placed perpendicular or parallel...

in this research, the interactions of hcn gas with pristine, ga-, n- and gan-doped of boron phosphide nanotube (bpnts) were investigated by using density function theory (dft). the structure, electrical and nqr parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. the adsorpt...

the objective of this study was to assess the adsorption potential of activated carbon (ac) asan adsorbent for the removal of murexide (mu) from aqueous solutions. the influence of variablesparameters including ph, amount of adsorbent, sieve size of adsorbent, temperature and contact timeon mu removal was studied. following optimization of variables, the relation between concentrations ofdye re...

A computational study of chloroform (CHCl(3)) and other trihalomethanes (THMs) adsorbed on graphene is presented. The study uses the van der Waals density functional method to obtain adsorption energies and adsorption structures for these molecules of environmental concern. In this study, chloroform is found to adsorb with the H atom pointing away from graphene, with adsorption energy 357 meV (...

The in uence of the ionic adsorption on the anchoring energy of a nematic liquid crystal sample is investigated. We determine the behavior of the anchoring energy as a function of the thickness of the sample, and as a function of the adsorption energy of ions. We show that the contribution to the anchoring energy, due to ionic adsorption, can be of the same order of magnitude of the bare anchor...

The object of present study was to examine the adsorption potential of nanozeolite clinoptilolite (CP) for the removal of malachite green (MG) from aqueous phase in a batch equilibrium system. SEM, EDX, XRF, XRD and FT-IR techniques of characterization of zeolite were applied. The effects of initial pH solution, adsorbent dose, temperature, contact time and initial MG concentration on adsorptio...

We studied the interaction between a single hydrogen atom and a single graphene using classical molecular dynamics simulation with modified Brenner REBO potential. Three interactions, which are adsorption, reflection, penetration, were observed. Overhang structure appears and creates an adsorption site on the backside of the graphene. It is considered that backside adsorption occurs under the t...

The modified triangular-well potential model was applied to incorporate the effect of surface energy on the adsorption of particles or proteins on energetically heterogeneous surfaces. The method is convenient in simulating the adsorption on heterogeneous surface of which different region possesses different free energy. Spherical particles with attractive forces were added on the surface and u...

We present density functional theory calculations of methanol molecular adsorption at the (0001) surface of α-Al2O3, for methanol coverages of 1/4 to 1 monolayer (ML). Adsorption energies, adsorption-induced restructuring of the surface, and induced changes to the electronic structure are calculated. We find that methanol bonds with its O atom to Al atoms at the α-Al2O3(0001) surface with an ad...

We present a systematic study on the adsorption properties of molecular oxygen on Pt, Ni and PtNi clusters previously deposited on MgO(100) by means of density functional theory calculations. We map the different adsorption sites for a variety of cluster geometries, including icosahedra, decahedra, truncated octahedra and cuboctahedra, in the size range between 25–58 atoms. The average adsorpti...