Newly-established adsorption enthalpy and entropy values of 12 lanthanide hexafluoroacetylacetonates, denoted Ln[hfac]4, along with the experimental and theoretical methodology used to obtain these values, are presented for the first time. The results of this work can be used in conjunction with theoretical modeling techniques to optimize a large-scale gas-phase separation experiment using isot...

Available values for the molecular polarizability and the dipole moment and the computed adsorption energies to single walled carbon nanotubes (SWCNTs) for a couple of polar (NH3 and CO) and several non-polar (He, Ar, N2 and O2) gases are used to help establish a correlation between the adsorbed gas-induced changes in the dielectric constant of the SWCNTs (the sensing material) and the resultin...

Gas-mediated electron beam induced etching (EBIE) and deposition (EBID) are often used to measure activation energies that are interpreted as the adsorption energies of surfaceadsorbed precursor molecules. However, the measured quantities often disagree with adsorption energies measured by conventional analysis techniques such as thermally programmed desorption, and have anomalous dependencies ...

The adsorption performance of Fe/ZSM-5 catalyst has been investigated in the SCR of NOx with propylene as the reducing agent. Freudlich equation was found to fit the adsorption isotherm satisfactorily if the system dispersion is considered. Fe/ZSM-5 catalyst showed reasonable NO adsorption capacity. The study on the influence of reaction temperature, gas space velocity and gas composition on th...

The homochirality of biomolecules is a signature of life on Earth and has significant implications in, for example, the production of pharmaceutical compounds. It has been suggested that biomolecular homochirality may have arisen from the amplification of a spontaneously formed small enantiomeric excess (e.e.). Many minerals exhibit naturally chiral surfaces and so adsorption has been proposed ...

Numerous theories have been developed for the determination of pore size distribution in adsorbent materials. The calculated pore size distribution is sensitive to the model selected for adsorption in slits, spheres, or cylinders and cannot be independently verified by experimental methods. Physical constants which are independent of theory can be determined from equilibrium thermodynamic exper...

Grand canonical simulations are used to calculate adsorption isotherms of various classical gases on alkali metal and Mg surfaces. Ab initio adsorption potentials and Lennard-Jones gas-gas interactions are used. Depending on the system, the resulting behavior can be nonwetting for all temperatures studied, complete wetting, or (in the intermediate case) exhibit a wetting transition. An unusual ...

The significant structure theory of quantum liquids such as hydrogen, deuterium, and helium has been applied to the physical adsorption occurring in the submonolayer region. The partition function for the two-dimensional adsorbed fluid has been derived. The properties of isothermal and isosteric heat show good agreement with the available data from the literature.

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

Clean energy sources and global warming are among the major challenges of the 21st century. One of the possible actions toward finding alternative energy sources and reducing global warming are storage of H2 and CH4, and capture of CO2 by using highly efficient and low-cost adsorbents. Graphene and graphene-based materials attracted a great attention around the world because of their potential ...