How realistic is the pore size distribution calculated from adsorption isotherms if activated carbon is composed of fullerene-like fragments
MetadataShow full item record
A plausible model for the structure of non-graphitizing carbon is one which consists of curved, fullerene-like fragments grouped together in a random arrangement. Although this model was proposed several years ago, there have been no attempts to calculate the properties of such a structure. Here, we determine the density, pore size distribution and adsorption properties of a model porous carbon constructed from fullerene-like elements. Using the method proposed recently by Bhattacharya and Gubbins (BG), which was tested in this study for ideal and defective carbon slits, the pore size distributions (PSDs) of the initial model and two related carbon models are calculated. The obtained PSD curves show that two structures are micromesoporous (with different ratio of micro/mesopores) and the third is strictly microporous. Using the grand canonical Monte Carlo (GCMC) method, adsorption isotherms of Ar (87 K) are simulated for all the structures. Finally PSD curves are calculated using the Horvath–Kawazoe, non-local density functional theory (NLDFT), Nguyen and Do, and Barrett–Joyner–Halenda (BJH) approaches, and compared with those predicted by the BG method. This is the first study in which different methods of calculation of PSDs for carbons from adsorption data can be really verified, since absolute (i.e. true) PSDs are obtained using the BG method. This is also the first study reporting the results of computer simulations of adsorption on fullerene-like carbon models.
Showing items related by title, author, creator and subject.
Hyper-parallel tempering Monte Carlo simulations of Ar adsorption in new models of microporous non-graphitizing activated carbon: effect of microporosityTerzyk, A.; Furmaniak, S.; Gauden, P.; Harris, P.; Wloch, J.; Kowalczyk, Poitr (2007)The adsorption of gases on microporous carbons is still poorly understood, partly because the structure of these carbons is not well known. Here, a model of microporous carbons based on fullerene-like fragments is used ...
Tucker, Mark; Czigany, Z.; Broitman, E.; Naslund, L.; Hultman, L.; Rosen, J. (2014)Carbon and carbon nitride films (CN x , 0 ≤ x ≤ 0.26) were deposited by filtered pulsed cathodic arc and were investigated using transmission electron microscopy and X-ray photoelectron spectroscopy. A “fullerene-like” ...
Can carbon surface oxidation shift the pore size distribution curve calculated from Ar, N2 and CO2 adsorption isotherms? Simulation results for a realistic carbon modelFurmaniak, S.; Terzyk, A.; Gauden, P.; Harris, P.; Kowalczyk, Poitr (2009)Using the virtual porous carbon model proposed by Harris et al, we study the effect of carbonsurface oxidation on the pore size distribution (PSD) curve determined from simulated Ar, N2and CO2 isotherms. It is assumed ...