Calculated equilibrium yields of C sub 60 from hydrocarbon pyrolysis and combustion

Journal Article · Wed Oct 30 23:00:00 EST 1991 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100175a094· OSTI ID:7202372

McKinnon, J T ^[1]

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1. TDA Research, Inc., Wheat Ridge, CO (United States)

The equilibrium yield of Buckminsterfullerene, C{sub 60}, has been computed for the pyrolysis and oxidation of a hydrocarbon source using a free-energy-minimization computer code as a function of temperature, pressure, and element ratios. High C{sub 60} yields are favored by low pressure and high C/H ratios and low oxygen concentrations. A temperature window exists in which fullerene yields are favored between 2,200 and 2,600 K. The computed yields are extremely sensitive to the value used for the C{sub 60} heat of formation and are fairly sensitive to the vibrational frequencies of the molecule.

• DOE Contract Number: FG03-90ER80999
• OSTI ID: 7202372
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 95:22; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
CARBON
CHEMICAL REACTION YIELD
CHEMICAL REACTIONS
COMBUSTION
COMPUTERIZED SIMULATION
DATA
DECOMPOSITION
ELEMENTS
ENERGY LEVELS
EQUILIBRIUM
EXCITED STATES
FULLERENES
HYDROCARBONS
INFORMATION
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDATION
PRESSURE DEPENDENCE
PYROLYSIS
QUANTITY RATIO
SIMULATION
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE
TEMPERATURE RANGE 1000-4000 K
THEORETICAL DATA
THERMOCHEMICAL PROCESSES
VIBRATIONAL STATES
YIELDS