Czaplewski et al. have demonstrated in an experiment that in the presence of strongly adsorbed hydrocarbon molecules inside a narrow, effectively one-dimensional zeolite channel, the effective desorption temperature of the weakly adsorbed hydrocarbon component is substantially increased. To explain their experimental data qualitatively, we propose a simple lattice gas model involving the diffus...

The density functional theory (DFT) based hybrid-method B3LYP has been used to study the interaction of the nitromethane molecule (CH3NO2) with the Au(111) surface. The perfect Au(111) surface has been represented by a rather large cluster model, Au22, that was in turn used to extract information about the preferred adsorption geometry of the CH3NO2 species. In order to extract energetic inform...

Hydrogen is seen as one of the important energy carriers of the future with potential to reduce local as well as global warming. The main by-product of the combustion of hydrogen in air is water vapor and trace quantities of oxides of nitrogen. An experiment was conducted to study the impact of hydrogen/natural gas blends on performance, thermodynamic efficiency and exhaust gas emissions in ...

Car-Parrinello simulations and static density-functional theory calculations reveal how hydrogen promotes growth of epitaxial, ordered Si films in plasma-enhanced chemical vapor deposition at low-temperature conditions where the exposed Si(001)-(2x1) surface is fully hydrogenated. Thermal H atoms, indeed, are shown to selectively etch adsorbed silyl back to the gas phase or to form adsorbed spe...

The functionalization of carbon based nanomaterials could have applications in atmospheric chemistry and contaminants removal. In this work, a quantum chemistry and computational kinetics study has been performed on the OH radical addition to ethylene previously adsorbed on a model surface of graphene. Rate constants are calculated and compared with the ethylene + OH gas phase reaction, for whi...

The energy profile, which is the energy of the adsorbed phase as a function of loading, is essential for characterizing the equilibrium behavior of adsorbents. The energy of the adsorbed phase is measured directly by calorimetry or indirectly by differentiating adsorption isotherms at constant loading. The adsorption isotherm and energy profile are sufficient for the determination of thermodyna...

This study investigates the use of activated carbon for the odorant removal from natural gas to be used for synthesis gas production for fuel cells. The odorants used in this study were dimethyl sulfide, tetrahydrothiophene, methyl mercaptan, and t-butyl mercaptan. It was concluded that only physical adsorption is contributing towards removal of sulfur species at lower temperatures, whereas the...

Sir Humphry Davy witnessed the first chlorine hydrate crystallizing in 1811. Couple of century later his discovery, natural gas hydrates has begun to play an important role in energy business. From being a mere chemical curiosity, they have proven to be a nuisance for the natural gas industry. The problem of hydrate induced blockage in “wet gas” flow systems has been widely reported and became ...