Kinetics of the Sn(3P0) Reactions with CO2 and O2 over Wide Temperature Ranges

Fontijn, Arthur; Bajaj, P.N.

doi:10.1021/jp953289t

Cited by 13 publications

(10 citation statements)

References 20 publications

(52 reference statements)

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“…Studies of temperature-dependent rate constants for both the main group and transition metal reactions with O 2 in the gas phase have been extensive. − Atmospheric scientists are interested in these reactions owing to the presence of metallic species in the atmosphere from meteor ablation , and pollution from industrial smokestacks . These reactions are also of interest in chemical vapor deposition processes. − …”

Section: Introductionmentioning

confidence: 99%

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O₂

Campbell

1999

J. Phys. Chem. A

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The reactivity of the gas-phase lanthanide atoms Ln (Ln = La−Yb with the exception of Pm) with O2 is reported. Lanthanide atoms were produced by the photodissociation of [Ln(TMHD)3] and detected by laser-induced fluorescence. For all the lanthanides studied with the exception of Yb, the reaction mechanism is bimolecular abstraction of an oxygen atom. The bimolecular rate constants (in molecule-1 cm3 s-1) are described in Arrhenius form by k[Ce(1G4)] = (3.0 ± 0.4) × 10-10 exp(−3.4 ± 1.3 kJ mol-1/RT); Pr(4I9/2), (3.1 ± 0.7) × 10-10 exp(−5.3 ± 1.5 kJ mol-1/RT); Nd(5I4), (3.6 ± 0.3) × 10-10 exp(−6.2 ± 0.4 kJ mol-1/RT); Sm(7F0), (2.4 ± 0.4) × 10-10 exp(−6.2 ± 1.5 kJ mol-1/RT); Eu(8S7/2), (1.7 ± 0.3) × 10-10 exp(−9.6 ± 0.7 kJ mol-1/RT); Gd(9D2), (2.7 ± 0.3) × 10-10 exp(−5.2 ± 0.8 kJ mol-1/RT); Tb(6H15/2), (3.5 ± 0.6) × 10-10 exp(−7.2 ± 0.8 kJ mol-1/RT); Dy(5I8), (2.8 ± 0.6) × 10-10 exp(−9.1 ± 0.9 kJ mol-1/RT); Ho(4I15/2), (2.4 ± 0.4) × 10-10 exp(−9.4 ± 0.8 kJ mol-1/RT); Er(3H6), (3.0 ± 0.8) × 10-10 exp(−10.6 ± 1.1 kJ mol-1/RT); Tm(2F7/2), (2.9 ± 0.2) × 10-10 exp(−11.1 ± 0.4 kJ mol-1/RT), where the uncertainties represent ±2σ. The reaction barriers are found to correlate to the energy required to promote an electron out of the 6s subshell. The reaction of Yb(1S0) with O2 reacts through a termolecular mechanism. The limiting low-pressure third-order rate constants are described in Arrhenius form by k 0[Yb(1S0)] = (2.0 ± 1.3) × 10-28 exp(−9.5 ± 2.8 kJ mol-1/RT) molecule-2 cm6 s-1.

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Section: Introductionmentioning

confidence: 99%

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O₂

Campbell

1999

J. Phys. Chem. A

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“…It is well recognized that under the actual combustion conditions, tin oxidation would be kinetic-reaction controlled. Fontijn and Bajaj proposed the one-step global reaction mechanism of Sn(0) in the presence of O 2 and CO 2 (Fontijn and Bajaj, 1996). However, such mechanisms provide little insight into the details of the conversion process.…”

Section: Introductionmentioning

confidence: 99%

“…Our study mainly concentrated on the reaction mechanism and kinetics of stannic oxidation by potential oxidants (O 2 , CO 2 , HOCl, HCl, ClO, ClO 2 and NO 3 ), and the further oxidation of SnO and SnCl by HOCl and HCl. Among these oxidants, O 2 and CO 2 are considered the two main components affecting tin oxidation (Fontijn and Bajaj, 1996). The purpose of this study is to provide guidelines for experimentalists, and to enrich the kinetic database in this area.…”

Section: Introductionmentioning

confidence: 99%

Modeling of homogeneous tin speciation using detailed chemical kinetics

Qiao

Yao

et al. 2007

Asia-Pacific J Chem Eng

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In this work, ab initio molecular orbital methods were employed to study the reaction mechanisms of the oxidation of tin (Sn) with different oxidants, including O 2 , CO 2 , HOCl, HCl, ClO, ClO 2 and NO 3 , during coal combustion. Eleven key reaction pathways were identified. Although Cl 2 and HCl are generally low in concentration in coal and in the combustion flue gases, owing to their strong oxidizability, these oxidants should be considered for some trace element oxidation. A detailed kinetic modeling consisting of 354 reactions and 64 species especially for tin in combustion-generated flue gases was performed. The quantum chemistry and sensitivity simulations illustrated that the pathways Sn + O 2 = SnO + O and Sn + CO 2 = SnO + CO are more significant than the other nine reactions. The present study shows that O 2 and CO 2 are the two main oxidants for tin oxidation. 

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“…Thus, the mechanisms of the reactions in coal combustion are important and interesting. Extensive experimental investigations on mechanisms of the reactions have been performed 1–24. However, corresponding theoretical studies are infrequent.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

Deng

Zhu

et al. 2005

Int J of Quantum Chemistry

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ABSTRACT:In this work ab initio molecular orbital methods were employed to study the coal combustion reaction mechanisms of tin oxidized by different oxidants, including HOCl, HCl, ClO, ClO 2 , NO 3 , CO 2 , and O 2 . Eleven reaction pathways were identified. The results show that Sn can react with HCl, ClOO, CO 2 , O 2 , and NO 3 to form SnO and SnCl. SnO can be oxidized into SnCl by HOCl and HCl. SnCl can be further oxidized into a soluble compound, SnCl 2 .

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Kinetics of the Sn(³P₀) Reactions with CO₂ and O₂ over Wide Temperature Ranges

Cited by 13 publications

References 20 publications

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O₂

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O₂

Modeling of homogeneous tin speciation using detailed chemical kinetics

Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

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Kinetics of the Sn(3P0) Reactions with CO2 and O2 over Wide Temperature Ranges

Cited by 13 publications

References 20 publications

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O2

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O2

Modeling of homogeneous tin speciation using detailed chemical kinetics

Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

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Product

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Kinetics of the Sn(³P₀) Reactions with CO₂ and O₂ over Wide Temperature Ranges

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O₂

Temperature-Dependent Rate Constants for the Reactions of Gas-Phase Lanthanides with O₂