Matches in SemOpenAlex for { <https://semopenalex.org/work/W2030330722> ?p ?o ?g. }
- W2030330722 endingPage "24605" @default.
- W2030330722 startingPage "24593" @default.
- W2030330722 abstract "The electronic energy barriers of surface reactions pertaining to the mechanism of the electrooxidation of methane on Pt (111) were estimated with density functional theory calculations on a 10-atom Pt cluster, using both the B3LYP and PW91 functionals. Optimizations of initial and transition states were performed for elementary steps that involve the conversion of CH(4) to adsorbed CO at the Pt/vacuum interface. As a first approximation we do not include electrolyte effects in our model. The reactions include the dissociative chemisorption of CH(4) on Pt, dehydrogenation reactions of adsorbed intermediates (*CH(x) --> *CH(x-1) + *H and *CH(x)O --> *CH(x-1)O + *H), and oxygenation reactions of adsorbed CH(x) species (*CH(x) + *OH --> *CH(x)OH). Many pathways were investigated and it was found that the main reaction pathway is CH(4) --> *CH(3) --> *CH(2) --> *CH --> *CHOH --> *CHO --> *CO. Frequency analysis and transition-state theory were employed to show that the methane chemisorption elementary step is rate-limiting in the above mechanism. This conclusion is in agreement with published experimental electrochemical studies of methane oxidation on platinum catalysts that have shown the absence of an organic adlayer at electrode potentials that allow the oxidation of adsorbed CO. The mechanism of the electrooxidation of methane on Pt is discussed." @default.
- W2030330722 created "2016-06-24" @default.
- W2030330722 creator A5037018316 @default.
- W2030330722 creator A5055608789 @default.
- W2030330722 creator A5058538568 @default.
- W2030330722 date "2006-11-14" @default.
- W2030330722 modified "2023-10-02" @default.
- W2030330722 title "Methane Oxidation Mechanism on Pt(111): A Cluster Model DFT Study" @default.
- W2030330722 cites W1769078714 @default.
- W2030330722 cites W1966323771 @default.
- W2030330722 cites W1974425207 @default.
- W2030330722 cites W1978383896 @default.
- W2030330722 cites W1979077020 @default.
- W2030330722 cites W1979769846 @default.
- W2030330722 cites W1986821529 @default.
- W2030330722 cites W1995159321 @default.
- W2030330722 cites W1997995795 @default.
- W2030330722 cites W2017219559 @default.
- W2030330722 cites W2017714705 @default.
- W2030330722 cites W2021309098 @default.
- W2030330722 cites W2022462938 @default.
- W2030330722 cites W2026283869 @default.
- W2030330722 cites W2040112660 @default.
- W2030330722 cites W2040651054 @default.
- W2030330722 cites W2041030516 @default.
- W2030330722 cites W2041523220 @default.
- W2030330722 cites W2048626879 @default.
- W2030330722 cites W2048732250 @default.
- W2030330722 cites W2058403747 @default.
- W2030330722 cites W2058884164 @default.
- W2030330722 cites W2061102145 @default.
- W2030330722 cites W2063977122 @default.
- W2030330722 cites W2067637831 @default.
- W2030330722 cites W2068617439 @default.
- W2030330722 cites W2077471011 @default.
- W2030330722 cites W2078013336 @default.
- W2030330722 cites W2094383361 @default.
- W2030330722 cites W2100892522 @default.
- W2030330722 cites W2111988447 @default.
- W2030330722 cites W2143981217 @default.
- W2030330722 cites W2159155378 @default.
- W2030330722 cites W2163914796 @default.
- W2030330722 cites W2169861727 @default.
- W2030330722 cites W2249509296 @default.
- W2030330722 cites W24823966 @default.
- W2030330722 cites W2524403985 @default.
- W2030330722 cites W3206606417 @default.
- W2030330722 cites W4250741715 @default.
- W2030330722 cites W94989366 @default.
- W2030330722 doi "https://doi.org/10.1021/jp061559+" @default.
- W2030330722 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17134220" @default.
- W2030330722 hasPublicationYear "2006" @default.
- W2030330722 type Work @default.
- W2030330722 sameAs 2030330722 @default.
- W2030330722 citedByCount "110" @default.
- W2030330722 countsByYear W20303307222012 @default.
- W2030330722 countsByYear W20303307222013 @default.
- W2030330722 countsByYear W20303307222014 @default.
- W2030330722 countsByYear W20303307222015 @default.
- W2030330722 countsByYear W20303307222016 @default.
- W2030330722 countsByYear W20303307222017 @default.
- W2030330722 countsByYear W20303307222018 @default.
- W2030330722 countsByYear W20303307222019 @default.
- W2030330722 countsByYear W20303307222020 @default.
- W2030330722 countsByYear W20303307222021 @default.
- W2030330722 countsByYear W20303307222022 @default.
- W2030330722 countsByYear W20303307222023 @default.
- W2030330722 crossrefType "journal-article" @default.
- W2030330722 hasAuthorship W2030330722A5037018316 @default.
- W2030330722 hasAuthorship W2030330722A5055608789 @default.
- W2030330722 hasAuthorship W2030330722A5058538568 @default.
- W2030330722 hasConcept C119889771 @default.
- W2030330722 hasConcept C121332964 @default.
- W2030330722 hasConcept C147597530 @default.
- W2030330722 hasConcept C147789679 @default.
- W2030330722 hasConcept C148898269 @default.
- W2030330722 hasConcept C150394285 @default.
- W2030330722 hasConcept C152365726 @default.
- W2030330722 hasConcept C161790260 @default.
- W2030330722 hasConcept C17525397 @default.
- W2030330722 hasConcept C178790620 @default.
- W2030330722 hasConcept C179104552 @default.
- W2030330722 hasConcept C185592680 @default.
- W2030330722 hasConcept C33790079 @default.
- W2030330722 hasConcept C516920438 @default.
- W2030330722 hasConcept C518104683 @default.
- W2030330722 hasConcept C52859227 @default.
- W2030330722 hasConcept C62520636 @default.
- W2030330722 hasConcept C65024703 @default.
- W2030330722 hasConcept C8265204 @default.
- W2030330722 hasConceptScore W2030330722C119889771 @default.
- W2030330722 hasConceptScore W2030330722C121332964 @default.
- W2030330722 hasConceptScore W2030330722C147597530 @default.
- W2030330722 hasConceptScore W2030330722C147789679 @default.
- W2030330722 hasConceptScore W2030330722C148898269 @default.
- W2030330722 hasConceptScore W2030330722C150394285 @default.
- W2030330722 hasConceptScore W2030330722C152365726 @default.
- W2030330722 hasConceptScore W2030330722C161790260 @default.