Volumetric adsorption and quasielastic neutron scattering are used to study the diffusion and thermodynamics of sorbed H2 in the graphite intercalation compound KC24. A sorption enthalpy of 8.5 kJ/mol at zero coverage is determined from H2 adsorption isotherms. From measurements of total elastic-neutron-scattering intensity as a function of temperature, a melting transition of the H2 adsorbate ...

Currently there are significant amounts of natural gas that cannot be produced and treated to meet pipeline specifications, because that would not be economically viable. This work investigates a bench scale multistage fluidized bed (MSFB) with shallow beds for sour gas removal from natural gas using a commercially available supported amine sorbent. A MSFB is regarded as a promising adsorber ty...

: Using first-principles calculations, we investigate the adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO) on monolayer MoS2. The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS2 surface and act as charge acceptors for the monolayer, except NH3 which is f...

The interactions between four different graphenes (including pristine, B- or N-doped and defective graphenes) and small gas molecules (CO, NO, NO(2) and NH(3)) were investigated by using density functional computations to exploit their potential applications as gas sensors. The structural and electronic properties of the graphene-molecule adsorption adducts are strongly dependent on the graphen...

We describe a slit-pore model and a fast density functional theory (a 'slab-DFT') that predict gas adsorption and the isosteric heat in active carbons. The DFT parameters are fitted to reproduce adsorption isotherms of each pure gas in graphitic slit pores generated by Monte-Carlo simulation. A novel feature of this work is that gas surface interactions are calibrated to a high surface area car...

Hydrogen storage is one of the most addressed issues in the green-economy field. The latest-discovered form of ice (XVII), obtained by application of an annealing treatment to a H2-filled ice sample in the C0-phase, could be inserted in the energy-storage context due to its surprising capacity of hydrogen physisorption, when exposed to even modest pressure (few mbars at temperature below 40 K),...

the physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of b3lyp/6-31g* at the level of theory on gaussian 03 software. a variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

Volumetric N 2 adsorption at ?196°C is generally accepted as “gold standard” for estimating the Brunauer-Emmet-Teller (BET) surface area of nanocellulose. It unclear however, whether BET nanocellulose obtained such low temperatures and pressures meaningful an absolute sense, used ambient temperature pressure. In this work, a systematic evaluation using highly crystalline bacterial cellulose (BC...

Water Adsorption on Aggregates of Spherical Aerosol Nano Particles. (August 2005) Chu Nie, B.S., Nanjing University Chair of Advisory Committee: Dr. William H. Marlow A three dimensional integral equation is developed in order to compute water adsorption onto aggregates of spherical aerosol nano particles. The integral equation is derived from molecular density functional theory, with a weighte...

Abstract: In order to find the dynamic characteristics of shale gas reservoirs and improve shale gas well production, it is very important to research on shale gas seepage mechanism and production evaluation. Based on the shale gas seepage mechanism, adsorption and desorption characteristics, the diffusion mechanism and mass conservation theory in shale gas development, the dual pore medium sha...