In this work, the different adsorption properties of H and alkali metal atoms on the basal plane of graphite are studied and compared using a density functional method on the same model chemistry level. The results show that H prefers the "on-top site" while alkali metals favor the "middle hollow site" of graphite basal plane due to the unique electronic structures of H, alkali metals, and graphite. H has a higher electronegativity than carbon, preferring to form a covalent bond with C atoms, whereas alkaline metals have lower electronegativity, tending to adsorb on the highest electrostatic potential sites. During adsorption, there are more charges transferred from alkali metal to graphite than from H to graphite.

No abstract

No abstract

No abstract

in Wiley InterScience (www.interscience.wiley.com).A methodology is developed for molecular transport in nanopores, based on physical attributes requiring neither molecular dynamics simulations nor empirical correlations. The proposed approach is reasonably rigorous yet easy to apply. The models extend the conventional theoretical framework 1-3 by eliminating key restrictive assumptions, such as uniform pore-size and hard-sphere molecules using several new mathematical treatments and the multisite potential equation, 4,5 making them more applicable to practical porous media. Importantly, one of the models reported using integral mean value theory develops an equation with the same format as a widely used formula with two empirical parameters, providing new physical insights into the utility of this model. Literature data for carbon tetrachloride and benzene transport in a commercial Ajax activated carbon are used as two case studies to demonstrate the applicability of the proposed methodology to practical systems, with good agreement between simulations and measurement data.