Matches in SemOpenAlex for { <https://semopenalex.org/work/W4311747503> ?p ?o ?g. }
- W4311747503 endingPage "112855" @default.
- W4311747503 startingPage "112855" @default.
- W4311747503 abstract "The conversion of methane (CH4) and carbon dioxide (CO2) to more valuable chemicals is attracting attention from an industrial and environmental perspective; however, this process is a great challenge in catalysis, because of the high stabilities of CH4 and CO2. Herein, we investigate the CH4 and CO2 conversion to acetic acid over NU-1000 metal–organic framework (MOF)-supported single-atom catalysts (SACs) (M-NU-1000, M = Mn, Fe, Co, Ni, and Cu) using density functional calculations. The reaction proceeds in three steps: first, a CH4 C–H bond dissociates to form a methyl intermediate. Then, an acetate intermediate is formed via C–C bond coupling between the methyl carbon atom and CO2. Finally, the acetate abstracts a proton to form the acetic acid product. We discover that Cu-NU-1000 exhibits the highest catalytic activity as compared to the other catalysts, based on its overall reaction barrier and rate constants. We also disclose two suitable descriptors to approximately predict the overall activation barrier of the reaction. One is the complexation energies difference between CO2 adsorbed on a methyl intermediate and CH4 adsorbed on the SACs used in this study. Another plausible descriptor is the difference between complexation energies of acetate intermediate and the CH4 adsorption. The supported NU-1000 MOFs are also found to accelerate the stability of all species formed along the reaction coordinates, especially during the transition states." @default.
- W4311747503 created "2022-12-28" @default.
- W4311747503 creator A5003532951 @default.
- W4311747503 creator A5005795329 @default.
- W4311747503 creator A5007293613 @default.
- W4311747503 creator A5041097680 @default.
- W4311747503 creator A5046707229 @default.
- W4311747503 creator A5055186288 @default.
- W4311747503 creator A5067173803 @default.
- W4311747503 creator A5069139717 @default.
- W4311747503 date "2023-01-01" @default.
- W4311747503 modified "2023-09-26" @default.
- W4311747503 title "Computational study of the conversion of methane and carbon dioxide to acetic acid over NU-1000 metal–organic framework-supported single-atom metal catalysts" @default.
- W4311747503 cites W1870760280 @default.
- W4311747503 cites W1963786613 @default.
- W4311747503 cites W1968776779 @default.
- W4311747503 cites W1987656338 @default.
- W4311747503 cites W1990027145 @default.
- W4311747503 cites W1991630775 @default.
- W4311747503 cites W1997503806 @default.
- W4311747503 cites W2000774615 @default.
- W4311747503 cites W2003774307 @default.
- W4311747503 cites W2008359230 @default.
- W4311747503 cites W2016366655 @default.
- W4311747503 cites W2025831662 @default.
- W4311747503 cites W2026227240 @default.
- W4311747503 cites W2035702116 @default.
- W4311747503 cites W2038767330 @default.
- W4311747503 cites W2066342755 @default.
- W4311747503 cites W2068798141 @default.
- W4311747503 cites W2070710761 @default.
- W4311747503 cites W2083995237 @default.
- W4311747503 cites W2085336624 @default.
- W4311747503 cites W2092362068 @default.
- W4311747503 cites W2109562819 @default.
- W4311747503 cites W2118558566 @default.
- W4311747503 cites W2125918767 @default.
- W4311747503 cites W2129596503 @default.
- W4311747503 cites W2136979823 @default.
- W4311747503 cites W2147286288 @default.
- W4311747503 cites W2150725329 @default.
- W4311747503 cites W2204439316 @default.
- W4311747503 cites W2251880915 @default.
- W4311747503 cites W2263340416 @default.
- W4311747503 cites W2266381643 @default.
- W4311747503 cites W2283564633 @default.
- W4311747503 cites W2319442421 @default.
- W4311747503 cites W2324145846 @default.
- W4311747503 cites W2333890779 @default.
- W4311747503 cites W2335314823 @default.
- W4311747503 cites W2495675561 @default.
- W4311747503 cites W2509904683 @default.
- W4311747503 cites W2559101029 @default.
- W4311747503 cites W2605229141 @default.
- W4311747503 cites W2619450123 @default.
- W4311747503 cites W2625247039 @default.
- W4311747503 cites W2738846452 @default.
- W4311747503 cites W2746398290 @default.
- W4311747503 cites W2748234656 @default.
- W4311747503 cites W2753975450 @default.
- W4311747503 cites W2766751646 @default.
- W4311747503 cites W2787026470 @default.
- W4311747503 cites W2790617668 @default.
- W4311747503 cites W2793178391 @default.
- W4311747503 cites W2804882589 @default.
- W4311747503 cites W2811325300 @default.
- W4311747503 cites W2910656311 @default.
- W4311747503 cites W2918356700 @default.
- W4311747503 cites W2947555827 @default.
- W4311747503 cites W2980913525 @default.
- W4311747503 cites W2995452324 @default.
- W4311747503 cites W3004892652 @default.
- W4311747503 cites W3009671429 @default.
- W4311747503 cites W3030138823 @default.
- W4311747503 cites W3135819579 @default.
- W4311747503 cites W3137957957 @default.
- W4311747503 cites W3174656187 @default.
- W4311747503 doi "https://doi.org/10.1016/j.mcat.2022.112855" @default.
- W4311747503 hasPublicationYear "2023" @default.
- W4311747503 type Work @default.
- W4311747503 citedByCount "1" @default.
- W4311747503 countsByYear W43117475032023 @default.
- W4311747503 crossrefType "journal-article" @default.
- W4311747503 hasAuthorship W4311747503A5003532951 @default.
- W4311747503 hasAuthorship W4311747503A5005795329 @default.
- W4311747503 hasAuthorship W4311747503A5007293613 @default.
- W4311747503 hasAuthorship W4311747503A5041097680 @default.
- W4311747503 hasAuthorship W4311747503A5046707229 @default.
- W4311747503 hasAuthorship W4311747503A5055186288 @default.
- W4311747503 hasAuthorship W4311747503A5067173803 @default.
- W4311747503 hasAuthorship W4311747503A5069139717 @default.
- W4311747503 hasConcept C106773901 @default.
- W4311747503 hasConcept C147789679 @default.
- W4311747503 hasConcept C149635348 @default.
- W4311747503 hasConcept C150394285 @default.
- W4311747503 hasConcept C161790260 @default.
- W4311747503 hasConcept C178790620 @default.
- W4311747503 hasConcept C179104552 @default.