The role of HNO in the H2NO reaction

Wilde, Kenneth A.

doi:10.1016/0010-2180(69)90048-0

Cited by 29 publications

(3 citation statements)

References 16 publications

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“…To date, there has been no direct experimental measurement of the rate for the HNO + NO reaction, presumably due to the difficulties associated with making HNO. The rate constant, however, has been estimated by Wilde to be 10 12.3 + 0.3 exp(−260000 ± 5000/ RT ) cm 3 /(mol s) over the temperature range 800−1060 °C. This estimate was obtained from kinetic modeling by Graven and from measurements for the rate of NO disappearance by Kaufman and Decker and pressure changes by Hinshelwood et al, , all of whom were studying the kinetics of the H 2 + NO system.…”

Section: Introductionmentioning

confidence: 99%

An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N₂O + OH

1997

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Results are presented from ab initio quantum chemical calculations on the ground-state potential energy surface for the open shell doublet reaction: HNO + NO → N2O + OH (reaction I). This reaction is thought to be important in the sustained combustion of nitrogen-containing fuels. Geometry optimizations have been carried out at the QCISD/6-31G(d,p) level using unrestricted Hartree−Fock zeroth-order wave functions in search of local minima and transition states, followed by energy refinements for all critical points at the QCISD(T)/6-311+G(2df,2p) level. All saddle points were subjected to intrinsic reaction coordinate calculations to determine the minima to which they connect. We report two completed reaction pathways for reaction I. Some of these results will be compared with earlier work by others on the same reaction where geometry optimizations were carried out primarily at the UMP2/6-311G(d,p) level. The comparison brings to light some interesting differences between QCISD and UMP2 theories in the prediction of molecular structures and the connectivity of critical points (and therefore, connected reaction paths) for the doublet system in reaction I.

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Section: Introductionmentioning

confidence: 99%

An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N₂O + OH

1997

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“…Any value between lo6 and lo9 is thus reasonable on present evidence. The values obtained for k14 suggest that the Arrhenius parameters reported by Wilde 21 give a rate constant too low by a factor of ca. 10.…”

Section: R R B a L D W I N A G E T H I N J P L A I S T O W E R...mentioning

confidence: 76%

Reaction between hydrogen and nitrous oxide

Baldwin¹,

Gethin²,

Plaistowe³

et al. 1975

J. Chem. Soc., Faraday Trans. 1

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The slow reaction between H2 and N 2 0 has been studied in detail at 540 and 600°C. The order in H2 is effectively zero at both temperatures and the order in N 2 0 is 1.2 k 0.2. Addition of helium increases the rate very slightly at H2 = N 2 0 = 100Torr,$ but a greater effect is observed as the pressure of reactants decreases. Termination at the vessel surface, and by gas-phase recombination of H atoms can be eliminated, and is considered to occur through the reaction sequence (7), which competes with the propagation reaction (3), followed by (8). H + N20-+OH+ N2(3)* inner time scale 20 Torr for E, and 40 Torr for F. 0 Boric-acid-coated vessel ; A Pyrex ; x silica. Vertical ordinate displaced upwards 10 Torr for D,

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“…Τα κυριότερα αποτελέσματα αφορούν τις υψηλές θερμοκρασίες που απαιτήθηκαν για να μπορέσει να πραγματοποιηθεί η αντίδραση και την διατύπωση ενός τριμοριακού μηχανισμού πρώτης τάξης ως προς το υδρογόνο και δεύτερης τάξης ως προς το NO. Οι πλέον πρόσφατες μελέτες, που εντοπίσθηκαν, ανάγονται στα τέλη της δεκαετίας του 1970 και τα αποτελέσματα τους έχουν ήδη συζητηθεί από τον Wilde[75], που επιβεβαιώνει την αναγκαιότητα των υψηλών θερμοκρασιών. Παράλληλα, επισημαίνει την πολυπλοκότητα του συστήματος, ιδιαίτερα όσον αφορά τη φύση των ενδιαμέσων και τελικών προϊόντων ( Ν2θ, HNO, Η, 02, Ο, Ν ).…”

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Μελετη Της Καταλυτικης Απονιτρωσης Βιομηχανικων Αεριων Εκπομπων

Παπαμελετιου¹

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The role of HNO in the H2NO reaction

Cited by 29 publications

References 16 publications

An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N₂O + OH

An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N₂O + OH

Reaction between hydrogen and nitrous oxide

Μελετη Της Καταλυτικης Απονιτρωσης Βιομηχανικων Αεριων Εκπομπων

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The role of HNO in the H2NO reaction

Cited by 29 publications

References 16 publications

An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N2O + OH

An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N2O + OH

Reaction between hydrogen and nitrous oxide

Μελετη Της Καταλυτικης Απονιτρωσης Βιομηχανικων Αεριων Εκπομπων

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An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N₂O + OH

An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N₂O + OH