How do aryl groups attach to a graphene sheet?

Article Abstract:

The interaction between a phenyl group ([C.sub.6][H.sub.5]) and a graphene sheet is studied using first principles gradient corrected density functional theory. The results have shown that the isolated [C.sub.6][H.sub.5] groups are weakly bonded to the basal plane, comparable to physisorption, whereas a pair of [C.sub.6][H.sub.5] molecules, located at the para positions of the same graphene ring, is remarkably more stable.

Phenyl compounds

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Characterization of pore wall heterogeneity in nanoporous carbons using adsorption: The slit pore model revisited

Article Abstract:

A new nonlocal density functional theory characterization procedure, the finite wall thickness model is proposed, for nanoporous carbons, whereby heterogeneity of pore size and pore walls in the carbon is probed simultaneously. The pore size distributions and pore wall thickness distributions of several commercial activated carbons and coal chars, with good correspondence with X-ray diffractions are determined.

X-rays, X-ray diffraction, Spectra

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Gas adsorption in active carbons and the silt-pore model 1: Pure gas adsorption

Article Abstract:

The Monte Carlo methods and density functional theory is described based on the polydisperse independent slit-pores and model for predicting gas adsorption in active carbons. The models are useful for relatively simple gases at near-critical or supercritical temperatures.

Science & research, Research, Gases, Gas adsorption, Carbon compounds

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