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Mechanisms for formation, chlorination, dechlorination and destruction of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs)
Polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/Fs) constitute a group of persistent organic pollutants that form almost inexorably in all thermal and combustion operations.Expand
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Formation and fate of PAH during the pyrolysis and fuel-rich combustion of coal primary tar
The formation and fate of polycyclic aromatic hydrocarbons (PAH) during the pyrolysis and fuel-rich combustion of primary tar generated under rapid heating conditions have been studied. ExperimentsExpand
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Pyrolysis of coal at high temperatures
Etude de la pyrolyse rapide de charbon et de goudron dans un reacteur a lit fluidise et dans un tube a choc. Determination des parametres cinetiques et des facteurs limitants tel le transfert interneExpand
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Quantum chemical investigation of formation of polychlorodibenzo-p-dioxins and dibenzofurans from oxidation and pyrolysis of 2-chlorophenol.
Density functional theory (DFT) calculations have been used to obtain thermochemical parameters for formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/PCDF) from the oxidation ofExpand
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Observation of Cyclopenta-Fused and Ethynyl-Substituted PAH during the Fuel-Rich Combustion of Primary Tar from a Bituminous Coal
High-performance liquid chromatography (HPLC) with ultraviolet−visible (UV) diode-array detection was used to analyze the condensed-phase products from the fuel-rich combustion, at 1000 °C, ofExpand
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Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions.
The atmospheric degradation of dibenzofuran (DF) initiated by OH addition has been studied by using density functional theory (B3LYP method). Site C1 in DF is predicted to be the favored site for OHExpand
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Kinetics of pyrolysis of furan
The kinetics of pyrolysis of furan vapour diluted in argon have been studied behind reflected shock waves in a shock tube both by time-resolved infrared CO2 laser absorption spectrometry and byExpand
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Experimental and chemical kinetic study of the pyrolysis of trifluoroethane and the reaction of trifluoromethane with methane
A detailed reaction mechanism is developed and used to model experimental data on the pyrolysis of CHF 3 and the non-oxidative gas-phase reaction of CHF 3 with CH 4 in an alumina tube reactor atExpand
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Pyrolysis of Furan: Ab Initio Quantum Chemical and Kinetic Modeling Studies
The kinetics of pyrolysis of furan have been investigated theoretically by ab initio quantum chemical techniques and by detailed chemical kinetic modeling of previously reported experimental results.Expand
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Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study
The interaction between a 2-chlorophenol (C 6H 4OHCl) molecule and the Cu(1 1 1) surface has been investigated using density functional theory as an initial step in gaining a better understanding ofExpand
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