In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

The adsorption of hydrogen sulfide molecule on undoped and N-doped TiO2/Au nanocomposites was investigated by density functional theory (DFT) calculations. The results showed that the adsorption energies of H2S on the nanocomposites follow the order of 2N doped (Ti site)>N-doped (Ti site)>Undoped (Ti site). The structural properties including bond lengths, angles<span id="...

The dissociative adsorption energy of oxygen on Pt(111) is known to be coverage dependent. Simple Redhead analysis of temperature programmed desorption (TPD) experiments that assumes a coverage independent desorption barrier can lead to errors in estimated properties such as desorption barriers and adsorption energies. A simple correction is to assume a linear coverage dependence of the desorpt...

The generalized gradient approximation (GGA) to density functional theory (DFT) calculations indicate that the highly localized states derived from the defects of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Comparison of the H2 adsorption capability of Sc over Ti-decorated 4ND-CNxNT shows that Ti cannot be u...

Interactions between proteins and biomaterial surfaces correlate with many important phenomena in biological systems. Such interactions have been used to develop various artificial biomaterials and applications, in which regulation of non-specific protein adsorption has been achieved with bioinert properties. In this research, we investigated the protein adsorption behavior of polymer brushes o...

Dolochar which is a solid waste generated by the sponge iron industries is a major concern worldwide. In this paper an attempt has been made to investigate the properties (i.e. physical and chemical) so as to reutilize it as absorbent to absorb the pollutants present in water. The adsorption behavior of dolochar using batch process has been studied to remove hexavalent chromium from synthetic w...

A universal description is presented for weak adsorption of flexible polyelectrolyte chains onto oppositely charged planar and curved surfaces. It is based on the WKB (Wentzel-Kramers-Brillouin) quantum mechanical method for the Green function equation in the ground state dominance limit. The approach provides a unified picture for the scaling behavior of the critical characteristics of polyele...

Physisorption-based hydrogen (H 2) storage in microporous carbons has a trade-off between adsorption capacity and adsorption enthalpy [5]. Conceptually, this problem is best illustrated in terms of the ideal slit pore formed from two parallel, semi-infinite graphite slabs. Packing density is maximized when the pore width is several times larger than the diameter of the H 2 molecule, since it pe...

Using time-perturbed density functional theory the optical activity of metal-thiolate compounds formed by highly symmetric Ag and Au nanoparticles (NPs) and a methyl-thiol molecule is studied after performing atomic optimizations and electronic calculations upon adsorption. Many different sites and orientations of the adsorbed molecule on icosahedral Ag and Au NPs of 55 atoms are considered. Up...

Adsorption of guanine on Ge(100) was investigated using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Guanine appears dark in STM images, indicating that its adsorption occurs through N-H dissociation. DFT calculations revealed that "N(1)-H dissociation through an O dative bonded structure" is the most favorable configuration.