Theoretical study on the mechanism of the HO2 plus NH2 reaction

Xiang, Tiancheng; Si, Hongyan; Han, Pan; Ruan, Yijun

doi:10.1016/j.comptc.2012.01.042

Cited by 11 publications

(16 citation statements)

References 15 publications

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“…Starting from HO 2 + NH 2 reactants, Channel R1 began with the intermediate IM. The binding energy of IM was 6.9 kcal mol À1 , agree with that ( 3 im1, 7.4 kcal mol À1 ) in the literature reported by Xiang et al 31 For IM, from geometrical point of view, a hydrogen bond shown in Fig. 1 reactants) in the literature reported by Xiang et al 31 This difference is possible due to the fact that the different levels of theory used for the ZPE and single-point energy calculation.…”

Section: Potential Energy Surfaces and The Rate Constants For The Hydsupporting

confidence: 88%

“…The binding energy of IM was 6.9 kcal mol À1 , agree with that ( 3 im1, 7.4 kcal mol À1 ) in the literature reported by Xiang et al 31 For IM, from geometrical point of view, a hydrogen bond shown in Fig. 1 reactants) in the literature reported by Xiang et al 31 This difference is possible due to the fact that the different levels of theory used for the ZPE and single-point energy calculation. Besides, the DH (298) of HO 2 + NH 2 / NH 3 + 3 O 2 reaction was predicted to be À57.0 kcal mol À1 , compared with the experimental 59 estimation of À58.5 AE 0.4 kcal mol À1 .…”

Section: Potential Energy Surfaces and The Rate Constants For The Hydsupporting

confidence: 88%

“…[16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] Even in some HA reaction, triplet HA is favorable kinetically. 16,18,20,23,26,29,30 So, both the singlet and triplet HA have been investigated at the CCSD(T)//B3LYP/6-311++G(3df,3pd) level by Xiang et al 31 In their work, for the favorable HA, the reaction mechanism on the triplet potential surface to be mainly a barrierless addition of HO 2 to NH 2 leading to an intermediate OOH/NH 2 ( 3 im1), and then the adduct 3 im1 goes through an H transfer forming the product of NH 3 and 3 O 2 .…”

Section: Introductionmentioning

confidence: 99%

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Catalytic effect of (H₂O)_n (n = 1–3) on the HO₂ + NH₂ → NH₃ + ³O₂ reaction under tropospheric conditions

et al. 2018

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Section: Potential Energy Surfaces and The Rate Constants For The Hydsupporting

confidence: 88%

Section: Potential Energy Surfaces and The Rate Constants For The Hydsupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

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Catalytic effect of (H₂O)_n (n = 1–3) on the HO₂ + NH₂ → NH₃ + ³O₂ reaction under tropospheric conditions

et al. 2018

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“…The NH 2 radical is mainly consumed by reaction with the HO 2 radical (R5b, R11-R13), which builds up in considerable concentrations under the present conditions, and with the stable species NO (R18, R19) and NO 2 (R20, R21). The NH 2 + HO 2 reaction has been studied theoretically by several groups [33,47,[63][64][65], while there are only indirect room temperature measurements available for the rate constant [66][67][68]. It has a number of product channels and may occur both on the singlet and triplet surfaces.…”

Section: Reaction Mechanismmentioning

confidence: 99%

Ammonia oxidation at high pressure and intermediate temperatures

Song

Hashemi

Christensen

et al. 2016

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a b s t r a c tAmmonia oxidation experiments were conducted at high pressure (30 bar and 100 bar) under oxidizing and stoichiometric conditions, respectively, and temperatures ranging from 450 to 925 K. The oxidation of ammonia was slow under stoichiometric conditions in the temperature range investigated. Under oxidizing conditions the onset temperature for reaction was 850-875 K at 30 bar, while at 100 bar it was about 800 K, with complete consumption of NH 3 at 875 K. The products of reaction were N 2 and N 2 O, while NO and NO 2 concentrations were below the detection limit even under oxidizing conditions. The data were interpreted in terms of a detailed chemical kinetic model.

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“…The predominant contribution to the total rate constant was predicted to be dissociation of the energized H 2 NOOH to NH 2 O + OH. In a more recent study, Xian et al 35 concluded that the reaction takes place on both the singlet surface, yielding H 2 NO + OH, and on the triplet surface, forming NH 3 + O 2 . On the singlet potential surface, HO 2 adds barrierless to NH 2 to form HOO-NH 2 , which dissociates without an exit barrier to OH and H 2 NO.…”

mentioning

confidence: 99%

On the Rate Constant for NH₂+HO₂ and Third-Body Collision Efficiencies for NH₂+H(+M) and NH₂+NH₂(+M)

et al. 2021

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In low temperature ash photolysis of NH 3 /O 2 /N 2 mixtures, the NH 2 consumption rate and the product distribution is controlled by the reactions NH 2 + HO 2 → products (R1), NH 2 + H (+M) → NH 3 (+M) (R2), and NH 2 + NH 2 (+M) → N 2 H 4 (+M) (R3). In the present work, published ash photolysis experiments by, among others, Cheskis and coworkers, are re-interpreted, using recent direct measurements of NH 2 + H (+N 2 ) and NH 2 + NH 2 (+N 2 ) from Altinay and Macdonald. To facilitate analysis of the FP data, relative third body collision eciencies compared to N 2 for R2 and R3 were calculated for O 2 and NH 3 , as well as for other selected molecules. Results were in good agreement with the limited experimental data. Based on reported NH 2 decay rates in ash photolysis of NH 3 /O 2 /N 2 , a rate constant for NH 2 + HO 2 → NH 3 + O 2 (R1a) of k 1a = 1.5(±0.5)•10 14 cm 3 mol −1 s −1 at 295 K was derived. This value is higher than earlier determinations based on the FP results, but in good agreement with recent theoretical work. Kinetic modeling of reported 1 N 2 O yields indicates that NH 2 + HO 2 → H 2 NO + O (R1c) is competing with R1a, but perturbation experiments with addition of CH 4 indicate that it is not a dominating channel.Measured HNO proles indicate that this component is formed directly by NH 2 + HO 2 → HNO + H 2 O (R1b), but theoretical work indicates that R1b is only a minor channel. Based on this analysis, we estimate k 1c = 2.5•10 13 cm 3 mol −1 s −1 and k 1b = 2.5•10 12 cm 3 mol −1 s −1 at 295 K, with signicant uncertainty margins.

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Theoretical study on the mechanism of the HO2 plus NH2 reaction

Cited by 11 publications

References 15 publications

Catalytic effect of (H₂O)_n (n = 1–3) on the HO₂ + NH₂ → NH₃ + ³O₂ reaction under tropospheric conditions

Catalytic effect of (H₂O)_n (n = 1–3) on the HO₂ + NH₂ → NH₃ + ³O₂ reaction under tropospheric conditions

Ammonia oxidation at high pressure and intermediate temperatures

On the Rate Constant for NH₂+HO₂ and Third-Body Collision Efficiencies for NH₂+H(+M) and NH₂+NH₂(+M)

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Theoretical study on the mechanism of the HO2 plus NH2 reaction

Cited by 11 publications

References 15 publications

Catalytic effect of (H2O)n (n = 1–3) on the HO2 + NH2 → NH3 + 3O2 reaction under tropospheric conditions

Catalytic effect of (H2O)n (n = 1–3) on the HO2 + NH2 → NH3 + 3O2 reaction under tropospheric conditions

Ammonia oxidation at high pressure and intermediate temperatures

On the Rate Constant for NH2+HO2 and Third-Body Collision Efficiencies for NH2+H(+M) and NH2+NH2(+M)

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Catalytic effect of (H₂O)_n (n = 1–3) on the HO₂ + NH₂ → NH₃ + ³O₂ reaction under tropospheric conditions

Catalytic effect of (H₂O)_n (n = 1–3) on the HO₂ + NH₂ → NH₃ + ³O₂ reaction under tropospheric conditions

On the Rate Constant for NH₂+HO₂ and Third-Body Collision Efficiencies for NH₂+H(+M) and NH₂+NH₂(+M)