Theoretical and Modeling Study about the Low-Temperature Reaction Mechanism Between Oxymethylene Ether-2 (OME₂) Radicals and O₂.

ABSTRACT: Oxymethylene ether-2 (CH₃-O-CH₂-O-CH₂-O-CH₃, OME₂), a carbon-neutral fuel, was hydrogenated from CO₂ captured in air or exhaust gases and reused for synthesis with renewable electricity. In the current work, two different potential energy surfaces (PESs) for the reaction of OME₂ radicals with O₂ were constructed at the CCSD(T)/CBS//M062X/6-311++G(d,p) level. Based on the Rice-Ramsperger-Kassel-Marcus (RRKM) theory and transition state theory, the temperature- and pressure-dependent rate constants for the relevant reactions on the PES were calculated by solving the master equation. The Arrhenius equation has been used to fit the temperature- and pressure-dependent reaction rate constants. The main

SUBMITTER: He W 

PROVIDER: S-EPMC10551913 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature