Thermodynamic Properties and Hydrogen Accumulation Ability of Fullerene Hydride C60H36 |
| |
Authors: | Larisa S Karpushenkava Gennady J Kabo Vladimir V Diky |
| |
Affiliation: |
a Chemistry Department, Belarus State University, Minsk, Belarus |
| |
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 C60 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 ΔsubHmo (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: Δf Hmo (298.15 K)=(1206±28) kJ · mol-1. Equilibrium constants and compositions were calculated for the reactions of hydrogenation of C60 fullerene in different states. It was shown that C60 can act as a hydrogen accumulator. |
| |
Keywords: | Fullerene hydride thermodynamic properties hydrogen accumulator DFT calculation |
本文献已被 InformaWorld 等数据库收录! |