In this study, doped vanadium oxide nanotubes were evaluated using different software to study the absorption of hydrogen gas. Vanadium oxide nanotubes are one of the options for absorption and storage hydrogen gas. In this research study for the first time, the Monte Carlo simulation was used to investigate the hydrogen gas absorption behavior in molybdenum-tungsten, molybdenum-zirconium and z...

We have performed periodic density functional and periodic local MP2 calculations for the adsorption of hydrogen fluoride and water on the four low index surfaces (001), (100), (101) and (110) of magnesium fluoride. While the adsorption of HF is described well using B3LYP, MP2 is required for a good description of the adsorption of H2O. Post-optimization dispersion corrections of B3LYP are foun...

The adsorption of DNA by an andosol was much greater than that by a fluvisol or acrisol. The decrease in soil organic matter on treatment with hydrogen peroxide (H(2)O(2)) little affected DNA adsorption per weight of the particles, implying that the organic matter is not involved in the adsorption. The acid oxalate treatment of the H(2)O(2)-treated soils decreased DNA adsorption. Among soil con...

The adsorption of DNA by an andosol was much greater than that by a fluvisol or acrisol. The decrease in soil organic matter on treatment with hydrogen peroxide (H2O2) little affected DNA adsorption per weight of the particles, implying that the organic matter is not involved in the adsorption. The acid oxalate treatment of the H2O2-treated soils decreased DNA adsorption. Among soil constituent...

in this paper we have down three theoretical study by using monte carlo simulation and mm+,amber and opls force field. the calculations were carried out using hyper chem professional,release 7.01 package of program. first we have studied the interaction of h2 molecule and he atomwith single-walled carbon nanotube at different temperature. for doing this study we placed h2 andhe in the center an...

Infrared (IR) spectroscopy using NO as a probe molecule has been one of the important methods for characterizing hydrotreating catalysts, since this technique provides information on the nature and quantity of active edge sites of these catalysts. However, due to the strong adsorption of NO, which may lead to significant edge reconstructions, it has not been clear, how the characteristics of th...

Ammonia has been suggested as a carbon-free hydrogen source, but a convenient method for producing hydrogen from ammonia with rapid initiation has not been developed. Ideally, this method would require no external energy input. We demonstrate hydrogen production by exposing ammonia and O2 at room temperature to an acidic RuO2/γ-Al2O3 catalyst. Because adsorption of ammonia onto the catalyst is ...

In MgO nanocube powders surface excitons can separate and the resulting charge carriers provide reactive adsorption sites at well-defined surface elements. We employed photoluminescence (PL) emission bands originating from the photoexcitation of nanocube corners and edges as quantitative probes to explore their chemical reactivity towards molecular hydrogen. Surface excitons which form at corne...

The surface core-level shifts (SCLS) on the (0001) surface of beryllium were used to study the phase diagram of the hydrogen-induced reconstructions on this surface. Two different top-layer reconstruction phases are formed upon atomic hydrogen adsorption below and above room temperature, respectively. We are able to assign a characteristic core-level spectrum to an individual reconstruction pha...