Matches in SemOpenAlex for { <https://semopenalex.org/work/W2091225503> ?p ?o ?g. }
- W2091225503 endingPage "630" @default.
- W2091225503 startingPage "621" @default.
- W2091225503 abstract "The mechanism and energetics for the formaldehyde to formic acid and the formic acid to carbon dioxide conversions are investigated using the FeO+ complex as an oxidant from theoretical calculations at the B3LYP DFT level. In the oxidation processes, there are a lot of reaction branches which are comparable in energy. The elementary processes can be viewed as C−H and O−H cleavage reactions by oxo and hydroxo ligands as well as OH group migrations. In formaldehyde oxidation, the initially formed complex OFe+−OCH2 is converted by a C−H bond cleavage to intermediate HO−Fe+−OCH, which is next transformed to the formic acid complex Fe+−OCHOH by an OH ligand migration and to the carbon monoxide complex H2O−Fe+−CO by a C−H bond cleavage. There are two possible reaction pathways for the formic acid to carbon dioxide conversion, both reaction pathways being downhill and highly exothermic. In an energetically favorable reaction pathway, complex OFe+−OCHOH is first converted to intermediate HO−Fe+−OCHO by an O−H bond cleavage, and after that, HO−Fe+−OCHO is transformed to the product complex H2O−Fe+−O2C by a C−H bond cleavage. Formaldehyde and formic acid are easily oxidized by an excess of oxidants to carbon dioxide and carbon monoxide. The overall reaction from methane to carbon dioxide is exothermic by 117.9 kcal/mol, and there is no high barrier after methanol formation, which can cause the well-known overoxidation problem in methane and alkane oxidation. Our calculations are in good agreement with previous experiments on methane oxidation over Fe−ZSM-5 zeolite with respect to the product branching ratio, suggesting that a surface iron-oxo species should have relevance to the interesting catalytic functions of Fe−ZSM-5 zeolite." @default.
- W2091225503 created "2016-06-24" @default.
- W2091225503 creator A5005708345 @default.
- W2091225503 creator A5008539128 @default.
- W2091225503 creator A5048022733 @default.
- W2091225503 creator A5064426124 @default.
- W2091225503 date "2002-01-01" @default.
- W2091225503 modified "2023-10-16" @default.
- W2091225503 title "Mechanism for the Formaldehyde to Formic Acid and the Formic Acid to Carbon Dioxide Conversions Mediated by an Iron-Oxo Species" @default.
- W2091225503 cites W1533273652 @default.
- W2091225503 cites W166948760 @default.
- W2091225503 cites W1891675164 @default.
- W2091225503 cites W1968748611 @default.
- W2091225503 cites W1971275758 @default.
- W2091225503 cites W1974012028 @default.
- W2091225503 cites W1984028404 @default.
- W2091225503 cites W1989009163 @default.
- W2091225503 cites W1990780633 @default.
- W2091225503 cites W1995633666 @default.
- W2091225503 cites W1997514377 @default.
- W2091225503 cites W1999943753 @default.
- W2091225503 cites W2000707068 @default.
- W2091225503 cites W2011422865 @default.
- W2091225503 cites W2017033936 @default.
- W2091225503 cites W2017469600 @default.
- W2091225503 cites W2023049816 @default.
- W2091225503 cites W2023271753 @default.
- W2091225503 cites W2025240422 @default.
- W2091225503 cites W2026650491 @default.
- W2091225503 cites W2037172625 @default.
- W2091225503 cites W2037449384 @default.
- W2091225503 cites W2038487051 @default.
- W2091225503 cites W2038533471 @default.
- W2091225503 cites W2052079885 @default.
- W2091225503 cites W2054430596 @default.
- W2091225503 cites W2057096642 @default.
- W2091225503 cites W2058116772 @default.
- W2091225503 cites W2059579519 @default.
- W2091225503 cites W2070705812 @default.
- W2091225503 cites W2074664376 @default.
- W2091225503 cites W2075381847 @default.
- W2091225503 cites W2083788463 @default.
- W2091225503 cites W2085544874 @default.
- W2091225503 cites W2086559993 @default.
- W2091225503 cites W2086564895 @default.
- W2091225503 cites W2086957099 @default.
- W2091225503 cites W2089381280 @default.
- W2091225503 cites W2096130077 @default.
- W2091225503 cites W2122016514 @default.
- W2091225503 cites W2123265733 @default.
- W2091225503 cites W2123485699 @default.
- W2091225503 cites W2130046292 @default.
- W2091225503 cites W2143981217 @default.
- W2091225503 cites W2145709112 @default.
- W2091225503 cites W2146929798 @default.
- W2091225503 cites W2148284063 @default.
- W2091225503 cites W2150438157 @default.
- W2091225503 cites W2153772874 @default.
- W2091225503 cites W2168582519 @default.
- W2091225503 cites W2525048746 @default.
- W2091225503 cites W4237374233 @default.
- W2091225503 doi "https://doi.org/10.1021/jp0122225" @default.
- W2091225503 hasPublicationYear "2002" @default.
- W2091225503 type Work @default.
- W2091225503 sameAs 2091225503 @default.
- W2091225503 citedByCount "30" @default.
- W2091225503 countsByYear W20912255032014 @default.
- W2091225503 countsByYear W20912255032015 @default.
- W2091225503 countsByYear W20912255032018 @default.
- W2091225503 countsByYear W20912255032019 @default.
- W2091225503 countsByYear W20912255032020 @default.
- W2091225503 countsByYear W20912255032021 @default.
- W2091225503 countsByYear W20912255032022 @default.
- W2091225503 countsByYear W20912255032023 @default.
- W2091225503 crossrefType "journal-article" @default.
- W2091225503 hasAuthorship W2091225503A5005708345 @default.
- W2091225503 hasAuthorship W2091225503A5008539128 @default.
- W2091225503 hasAuthorship W2091225503A5048022733 @default.
- W2091225503 hasAuthorship W2091225503A5064426124 @default.
- W2091225503 hasConcept C155647269 @default.
- W2091225503 hasConcept C161790260 @default.
- W2091225503 hasConcept C178790620 @default.
- W2091225503 hasConcept C179104552 @default.
- W2091225503 hasConcept C185592680 @default.
- W2091225503 hasConcept C24596552 @default.
- W2091225503 hasConcept C2775930285 @default.
- W2091225503 hasConcept C2777379063 @default.
- W2091225503 hasConcept C2779607525 @default.
- W2091225503 hasConcept C3044715 @default.
- W2091225503 hasConcept C45119746 @default.
- W2091225503 hasConcept C512735826 @default.
- W2091225503 hasConcept C516920438 @default.
- W2091225503 hasConcept C530467964 @default.
- W2091225503 hasConcept C65024703 @default.
- W2091225503 hasConcept C75473681 @default.
- W2091225503 hasConceptScore W2091225503C155647269 @default.
- W2091225503 hasConceptScore W2091225503C161790260 @default.
- W2091225503 hasConceptScore W2091225503C178790620 @default.