Semiempirical and density functional theory molecular modeling of brown coal chars with iron species and H{sub 2}, CO formation

This paper is an overview of the calculations performed on various molecular models of char containing iron species, developed from a brown coal model with iron complexes, to mimic pyrolysis over 200-700{sup o} C. The semiempirical (SE) optimization of four char models and density functional theory...

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Veröffentlicht in:	Energy & fuels 2007-09, Vol.21 (5)
Hauptverfasser:	George Domazetis, Monthida Raoarun, Bruce D. James
Format:	Artikel
Sprache:	eng
Schlagworte:	01 COAL, LIGNITE, AND PEAT BROWN COAL CARBON MONOXIDE CHARS FORMATION HEAT HYDROGEN IRON COMPLEXES IRON OXIDES MOLECULAR MODELS PYROLYSIS
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