Graphene-like structure of activated anthracites.

The structure of a series of activated carbons prepared from anthracite by chemical activation has been studied using wide-angle x-ray scattering, molecular dynamics and Raman spectroscopy. The BET surface areas of the investigated samples are in the range 1500-3430 m(2) g(-1) and the average pore sizes vary from 0.75 to 1.35 nm. The diffraction measurements were carried out to a maximum value of the scattering vector K(max) = 22 Å(-1). The obtained diffraction data have been converted to a real space representation in the form of the pair correlation function. The structure of the studied samples consists of one or two graphite-like layers, stacked without spatial correlations. The size of the ordered layer region is approximately 24 Å. The atomic arrangement within an individual layer has been described in terms of paracrystalline ordering, in which lattice distortions are propagated proportionally to the square root of inter-atomic distances. The paracrystalline structure has been simulated by introducing the Stone-Thrower-Wales, mono-vacancy and di-vacancy defects, randomly distributed in the network. These defects lead to the formation of a defected network with the presence of non-hexagonal rings in which distortion of the structure extends outside of a defect region. Computer generated structural models have been relaxed at room temperature using the reactive empirical bond order potential for intra-layer interactions and the Lennard-Jones potential for inter-layer interactions. For such generated models the structure factors and the pair correlation functions were computed. A good agreement between the simulation results and the experimental data in both reciprocal and real space provides evidence for the correctness of the proposed models. The Raman data support the validity of these models. Porosity of the activated anthracites is discussed in relation to their defective structure.