FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2554079432> ?p ?o ?g. }

• W2554079432 endingPage "27429" @default.
• W2554079432 startingPage "27422" @default.
• W2554079432 abstract "In the present study, density functional theory (DFT) calculations were performed to investigate the reaction mechanism of methane oxidation catalyzed by ZSM-5-supported binuclear iron species. A variety of binuclear iron sites such as [Fe(μ-O)Fe]2+, [Fe(μ-O)2Fe]2+, [Fe(μ-O)(μ-OH)Fe]+, and [HOFe(μ-O)FeOH]2+ were considered. The conversion of methane to methanol is decomposed into two processes: C–H activation and methanol formation. It is found that the anhydrous [Fe(μ-O)Fe]2+ sites exhibit the lowest reactivity for methane oxidation due to high energy barriers for both C–H activation and methanol formation steps, while the [Fe(μ-O)(μ-OH)Fe]+ and [HOFe(μ-O)FeOH]2+ sites are found to exhibit higher reactivity for methane oxidation in comparison with the anhydrous sites. This high reactivity is mainly attributed to the presence of the terminal or bridged hydroxyls, which can either provide a significant coordination effect or act as an oxidant for methane oxidation. Moreover, we find that on both [Fe(μ-O)Fe]2+ and [Fe(μ-O)2Fe]2+ sites the existence of solvent water molecule can effectively enhance the reactivity of the methanol formation step. Our results confirm the experimental observation of methane oxidation at the low-temperature range (<500 K) and suggest a significant role of water in methane oxidation in Fe/ZSM5 catalyst. This may provide an important guide in designing catalysts with high activity of methane oxidation." @default.
• W2554079432 created "2016-11-30" @default.
• W2554079432 creator A5027533708 @default.
• W2554079432 creator A5046962596 @default.
• W2554079432 creator A5059808079 @default.
• W2554079432 creator A5073501391 @default.
• W2554079432 creator A5077960687 @default.
• W2554079432 date "2016-11-29" @default.
• W2554079432 modified "2023-10-18" @default.
• W2554079432 title "Theoretical Study on Methane Oxidation Catalyzed by Fe/ZSM-5: The Significant Role of Water on Binuclear Iron Active Sites" @default.
• W2554079432 cites W1537744442 @default.
• W2554079432 cites W1973414664 @default.
• W2554079432 cites W1974157712 @default.
• W2554079432 cites W1976635268 @default.
• W2554079432 cites W1979667997 @default.
• W2554079432 cites W1983592748 @default.
• W2554079432 cites W1985305274 @default.
• W2554079432 cites W1988746161 @default.
• W2554079432 cites W1990385937 @default.
• W2554079432 cites W1993459929 @default.
• W2554079432 cites W1997079500 @default.
• W2554079432 cites W1999943753 @default.
• W2554079432 cites W2002612078 @default.
• W2554079432 cites W2015661650 @default.
• W2554079432 cites W2015897620 @default.
• W2554079432 cites W2016359772 @default.
• W2554079432 cites W2016656388 @default.
• W2554079432 cites W2021979952 @default.
• W2554079432 cites W2023169889 @default.
• W2554079432 cites W2023271753 @default.
• W2554079432 cites W2024380051 @default.
• W2554079432 cites W2026039908 @default.
• W2554079432 cites W2030401400 @default.
• W2554079432 cites W2030504719 @default.
• W2554079432 cites W2033424779 @default.
• W2554079432 cites W2033611251 @default.
• W2554079432 cites W2035682991 @default.
• W2554079432 cites W2036044786 @default.
• W2554079432 cites W2037172625 @default.
• W2554079432 cites W2037674716 @default.
• W2554079432 cites W2039964025 @default.
• W2554079432 cites W2046380189 @default.
• W2554079432 cites W2055709668 @default.
• W2554079432 cites W2058206851 @default.
• W2554079432 cites W2062410073 @default.
• W2554079432 cites W2064272160 @default.
• W2554079432 cites W2065833444 @default.
• W2554079432 cites W2068648274 @default.
• W2554079432 cites W2074970533 @default.
• W2554079432 cites W2079556556 @default.
• W2554079432 cites W2080473097 @default.
• W2554079432 cites W2087718384 @default.
• W2554079432 cites W2087774991 @default.
• W2554079432 cites W2095292814 @default.
• W2554079432 cites W2101141594 @default.
• W2554079432 cites W2101668756 @default.
• W2554079432 cites W2101796112 @default.
• W2554079432 cites W2104720201 @default.
• W2554079432 cites W2112202251 @default.
• W2554079432 cites W2113335265 @default.
• W2554079432 cites W2116746109 @default.
• W2554079432 cites W2123538429 @default.
• W2554079432 cites W2127883937 @default.
• W2554079432 cites W2128543400 @default.
• W2554079432 cites W2141140214 @default.
• W2554079432 cites W2151160364 @default.
• W2554079432 cites W2152079790 @default.
• W2554079432 cites W2154218705 @default.
• W2554079432 cites W2155401057 @default.
• W2554079432 cites W2164843701 @default.
• W2554079432 cites W2170228466 @default.
• W2554079432 cites W2227558457 @default.
• W2554079432 cites W2293330103 @default.
• W2554079432 cites W2294036336 @default.
• W2554079432 cites W2314478468 @default.
• W2554079432 cites W2317343752 @default.
• W2554079432 cites W2319740389 @default.
• W2554079432 cites W2330579778 @default.
• W2554079432 cites W2464672454 @default.
• W2554079432 cites W2467711330 @default.
• W2554079432 cites W2981584027 @default.
• W2554079432 cites W7517007 @default.
• W2554079432 doi "https://doi.org/10.1021/acs.jpcc.6b09548" @default.
• W2554079432 hasPublicationYear "2016" @default.
• W2554079432 type Work @default.
• W2554079432 sameAs 2554079432 @default.
• W2554079432 citedByCount "19" @default.
• W2554079432 countsByYear W25540794322017 @default.
• W2554079432 countsByYear W25540794322018 @default.
• W2554079432 countsByYear W25540794322019 @default.
• W2554079432 countsByYear W25540794322020 @default.
• W2554079432 countsByYear W25540794322021 @default.
• W2554079432 countsByYear W25540794322022 @default.
• W2554079432 countsByYear W25540794322023 @default.
• W2554079432 crossrefType "journal-article" @default.
• W2554079432 hasAuthorship W2554079432A5027533708 @default.
• W2554079432 hasAuthorship W2554079432A5046962596 @default.
• W2554079432 hasAuthorship W2554079432A5059808079 @default.

• next