Potential energy surfaces for the reactions of HO2 radical with CH2O and HO2 in CO2 environment

Masunov, Artem E.; Atlanov, Arseniy A.; Vasu, Subith S.

doi:10.1021/acs.jpca.6b07257

Title: Potential energy surfaces for the reactions of HO₂ radical with CH₂O and HO₂ in CO₂ environment

Journal Article · Tue Aug 23 00:00:00 EDT 2016 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.6b07257· OSTI ID:1329520

Masunov, Artem E. ^[1]; Atlanov, Arseniy A. ^[2]; Vasu, Subith S. ^[3]

Univ. of Central Florida, Orlando, FL (United States); National Research Nuclear Univ. MEPhl, Moscow (Russia)
Univ. of Central Florida, Orlando, FL (United States); Florida State Univ., Tallahassee, FL (United States)
Univ. of Central Florida, Orlando, FL (United States)

Here, we report on potential energies for the transition state, reactant, and product complexes along the reaction pathways for hydrogen transfer reactions to hydroperoxyl radical from formaldehyde H₂CO + HO₂ → HCO + H₂O₂ and another hydroperoxyl radical 2HO₂ → H₂O₂ + O₂ in the presence of one carbon dioxide molecule. Both covalently bonded intermediates and weak intermolecular complexes are identified and characterized. We found that reactions that involve covalent intermediates have substantially higher activation barriers and are not likely to play a role in hydrogen transfer kinetics. The van der Waals complexation with carbon dioxide does not affect hydrogen transfer from formaldehyde, but it lowers the barrier for hydroperoxyl self-reaction by nearly 3 kcal/mol. This indicates that CO₂ environment is likely to have catalytic effect on HO₂ self-reaction, which needs to be included in kinetic combustion mechanisms in supercritical CO₂.

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Research Organization:: Univ. of Central Florida, Orlando, FL (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0025260

OSTI ID:: 1329520

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 120, Issue 39; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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Quantum chemical and master equation study of OH + CH ₂ O → H ₂ O + CHO reaction rates in supercritical CO ₂ environment Wait, Elizabeth E.; Masunov, Artëm E.; Vasu, Subith S. International Journal of Chemical Kinetics, Vol. 51, Issue 1 https://doi.org/10.1002/kin.21228	journal	November 2018
Theoretical studies of reaction mechanisms for potential reactions of HNCO with HO ₂ radicals An, Beibei; Huang, Fuhua; Chen, Ke Journal of Chemical Research, Vol. 44, Issue 9-10 https://doi.org/10.1177/1747519820909330	journal	March 2020

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