In substitution of path integral isomorphism of the quantum particle, an effective polymer ring model is proposed in the density functional calculation for hydrogen adsorption in single-walled carbon nanotubes. The excess intrinsic Helmholtz energy for quantum particles includes contributions from hard-sphere repulsion, interatomic bonding and soft attraction. The first two contributions are co...

The adsorbate structures on electrode surfaces in an electrochemical environment are controlled by thermodynamic parameters such as temperature, concentration, pH and electrode potential. Knowledge of these structures is important as specifically-adsorbed ions on an electrode impact catalytic reactions that take place at the electrode-electrolyte interface. From a theoretical point of view, the...

We report up to 6 wt% storage of H2 at 2 atm and T ! 77 K in processed bundles of single-walled carbon nanotubes. The hydrogen storage isotherms are completely reversible; D2 isotherms confirmed this anomalous low-pressure adsorption and also revealed the effects of quantum mechanical zero point motion. We propose that our postsynthesis treatment of the sample improves access for hydrogen to th...

A kind of nanocomposites with good dispersion in water was prepared through noncovalent adsorption of toluidine blue (Tb) on multiwalled carbon nanotubes (MWCNT) for electric communication between horseradish peroxidase (HRP) and electrode. The nanocomposites could be conveniently cast on electrode surface. With the aid of chitosan, HRP was then immobilized on the nanostructure to form a reagen...

The influence of 3-methyl-2,6-diphenyl piperidin-4-one (MDPO) and 2phenyl decahydroquinoline-4-one (PDQO) synthesised in the laboratory on hydrogen permeation and corrosion inhibition of mild steel in 1N H2SO4 has been studied using weight loss and various electrochemical AC and DC corrosion-monitoring techniques. Both the compounds inhibit the corrosion of mild steel in H2SO4. Potentiodynamic ...

In the configuration of an electrode-separated piezoelectric sensor (ESPS), the quartz crystal surface is in a direct contact with the liquid phase. The quartz surface can be hydrated to form silanol groups, which can adsorb nonionic surfactant Triton X-100 through hydrogen-bonding interaction between the silanol OH group and the ether oxygen atoms. The adsorption process of Triton X-100 on qua...

This paper describes an approach to the adsorption phenomena modeling aimed at specifying the adsorption mechanisms on localized or nonlocalized adsorbent sites, when applied to the nanocarbons. The concept comes from the fundamental thermodynamic description of adsorption equilibrium and is based on numerical calculations of the hydrogen adsorbed particles volume on the surface of selected nan...

In a physiological environment, nanoparticles selectively absorb proteins to form 'nanoparticle-protein coronas', a process governed by molecular interactions between chemical groups on the nanoparticle surfaces and the amino-acid residues of the proteins. Here, we propose a biological surface adsorption index to characterize these interactions by quantifying the competitive adsorption of a set...

clean hydrogen is the major energy carrier for power production. the conversion of co to co2 and zero emission during hydrogen energy production causes high capital cost. it is a matter of prestige to optimize the process in order to make zero emission and cost effective production of clean hydrogen energy and electric power. in this era, coal gasification is the most promising technology for t...

Ab initio calculations at the density functional theory (DFT) and the second-order Møller−Plessetperturbation theory levels with 6-31+G(d), 6-31G(d) basis sets for non-metal atoms and LANL2DZfor metal have been performed for the adsorption of dimethyl methylphosphonate (DMMP) on ZnOby Gaussisn 98 program. The calculated rotational constants by B3LYP/6-31G(d) are in moreagreement with the experi...