Gas-Phase Mechanism of O^.- /Ni²⁺ -Mediated Methane Conversion to Formaldehyde.

ABSTRACT: The gas-phase reaction of NiAl₂ O₄ ⁺ with CH₄ is studied by mass spectrometry in combination with vibrational action spectroscopy and density functional theory (DFT). Two product ions, NiAl₂ O₄ H⁺ and NiAl₂ O₃ H₂ ⁺ , are identified in the mass spectra. The DFT calculations predict that the global minimum-energy isomer of NiAl₂ O₄ ⁺ contains Ni in the +II oxidation state and features a terminal Al-O^.- oxygen radical site. They show that methane can react along two competing pathways leading to formation of either a methyl radical (CH₃ ⋅) or formaldehyde (CH₂ O). Both reactions are initiated by hydrogen atom

SUBMITTER: Li YK 

PROVIDER: S-EPMC9400983 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature