Nano Archive

Thermodynamic properties and hydrogen accumulation ability of fullerene hydride C60H36

Karpushenkava, Larisa S. and Kabo, Gennady J. and Diky, Vladimir V. (2007) Thermodynamic properties and hydrogen accumulation ability of fullerene hydride C60H36. FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 15 (4). pp. 227-247.

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Abstract

Thermodynamic properties of fullerene hydride C60H36 in the ideal- gas and crystal states were studied by theoretical methods. Molecular structures and vibration frequencies were calculated for 9 isomers of C60H36 by the density functional theory ( DFT) by use of a combination of the B3LYP functional with 6-31G* basis sets. Ideal- gas thermodynamic properties were calculated based on those parameters. Enthalpies of formation of C60H36 isomers in the ideal- gas state were derived from homodesmic reactions involving adamantane, cyclohexane, and C-60 fullerene. Using the standard methods of statistical mechanics, heat capacity and derived thermodynamic properties of crystalline C60H36 were calculated at 340 1000 K that extended the range of experimental measurements. With a crystal-gas heat capacity difference, the experimental value of sublimation enthalpy was extrapolated to room temperature as Delta H-sub(m)o ( 298.15 K) = ( 193 +/- 10) kJ.mol(-1). Combining this value with the known experimental enthalpy of formation in the crystalline state, the ideal- gas enthalpy of formation of C60H36 at the synthesized sample isomer composition was obtained: Delta(f) H-m(o) (298.15 K) ( 1206 +/- 28) kJ. mol(-1). Equilibrium constants and compositions were calculated for the reactions of hydrogenation of C-60 fullerene in different states. It was shown that C-60 can act as a hydrogen accumulator.

Item Type:Article
Subjects:Physical Science > Nano objects
Material Science > Nanochemistry
ID Code:2839
Deposited By:Farnush Anwar
Deposited On:13 Jan 2009 10:21
Last Modified:13 Jan 2009 10:21

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