Chemical reaction CO+OH • → CO2+H• autocatalyzed by carbon dioxide: Quantum chemical study of the potential energy surfaces

Masunov, Artem E.; Wait, Elizabeth; Vasu, Subith S.

doi:10.1021/acs.jpca.6b03242

Title: Chemical reaction CO+OH ^• → CO₂+H^• autocatalyzed by carbon dioxide: Quantum chemical study of the potential energy surfaces

Journal Article · Tue Jun 28 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.6b03242· OSTI ID:1329521

Masunov, Artem E. ^[1]; Wait, Elizabeth ^[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)
Mechanical and Aerospace Engineering Univ. of Central Florida, Orlando, FL (United States)

The supercritical carbon dioxide medium, used to increase efficiency in oxy combustion fossil energy technology, may drastically alter both rates and mechanisms of chemical reactions. Here we investigate potential energy surface of the second most important combustion reaction with quantum chemistry methods. Two types of effects are reported: formation of the covalent intermediates and formation of van der Waals complexes by spectator CO₂ molecule. While spectator molecule alter the activation barrier only slightly, the covalent bonding opens a new reaction pathway. The mechanism includes sequential covalent binding of CO₂ to OH radical and CO molecule, hydrogen transfer from oxygen to carbon atoms, and CH bond dissociation. This reduces the activation barrier by 11 kcal/mol at the rate-determining step and is expected to accelerate the reaction rate. The finding of predicted catalytic effect is expected to play an important role not only in combustion but also in a broad array of chemical processes taking place in supercritical CO₂ medium. Furthermore, tt may open a new venue for controlling reaction rates for chemical manufacturing.

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

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Federal Energy Management Program Office; USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0025260

OSTI ID:: 1329521

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 120, Issue 30; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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Extension of the HCOOH and CO ₂ solid-state reaction network during the CO freeze-out stage: inclusion of H ₂ CO Qasim, D.; Lamberts, T.; He, J. Astronomy & Astrophysics, Vol. 626 https://doi.org/10.1051/0004-6361/201935068	journal	June 2019
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
HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid Markmeyer, Max N.; Lamberts, Thanja; Meisner, Jan Monthly Notices of the Royal Astronomical Society, Vol. 482, Issue 1 https://doi.org/10.1093/mnras/sty2620	journal	September 2018
Extension of the HCOOH and CO2 solid-state reaction network during the CO freeze-out stage: inclusion of H2CO Qasim, D.; Lamberts, T.; He, J. arXiv https://doi.org/10.48550/arxiv.1905.06767	text	January 2019

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Title: Chemical reaction CO+OH ^• → CO₂+H^• autocatalyzed by carbon dioxide: Quantum chemical study of the potential energy surfaces