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• W2766959070 abstract "Density functional theory (DFT) analysis is used to shed light on the intricate effects of the Co2C and Co/Co2C catalyst crystal facets on the selectivity of the C2 oxygenate and hydrocarbon formation in Fischer–Tropsch synthesis. Three representative low-index Co2C (101), (110), and (111) surfaces, varying in surface energy from low and medium to high, are model examples of different Co2C exposed crystal facets. Since CHx (x = 1–3), CO, and H species are the key intermediates critical to the C2 oxygenate selectivity, all Fischer–Tropsch reactions related to CHx (x = 1–3) species, including CO insertion into CHx (x = 1–3) and CHx + CHy (x, y = 1–3) coupling to form C2 species (C2Hx and C2HxO), as well as the hydrogenation and dissociation of CHx (x = 1–3) to form C1 species (CH4 and C), are used as examples examined at a typical FTS temperature of 493 K. On Co2C (101) and (110) surfaces, CH and CH2 species are dominant form of the CHx species, CH self-coupling to C2H2 and CH coupling with CH2 to CH2CH is dominant C2 species. However, on a Co2C (111) surface, only CH monomer is a dominant CHx (x = 1–3) species, and CO insertion into CH to form CHCO is a dominant C2 species. CH4 and C production on these three surfaces is impossible. These results show that C2 species formation, rather than C1 species, is a preferable pathway on different Co2C crystal facets in FTS reactions. Moreover, the C2 selectivity, quantitatively estimated from the effective barrier difference, is found to be sensitive to the Co2C crystal facet. The Co/Co2C (111) interface catalyst is more favorable for C2 oxygenate formation in comparison to the pure Co2C (111) catalyst, whereas the Co/Co2C (110) and Co/Co2C (101) interface catalysts are unfavorable for C2 oxygenate formation in comparison to the pure Co2C (110) and (101) catalysts. Therefore, for the FTS over Co2C and Co/Co2C catalysts, the Co2C (111) crystal facet is found to have an unexpectedly high selectivity for C2 oxygenates, whereas the Co2C (101) and (110) crystal facets are found to have a high selectivity toward C2 hydrocarbons. The results mean that controlling the crystal facets of Co2C catalysts using well-defined preparation methods can be an effective tool to tune the FTS selectivity toward the most desirable products." @default.
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• W2766959070 date "2017-11-07" @default.
• W2766959070 modified "2023-10-16" @default.
• W2766959070 title "C₂ Oxygenate Synthesis via Fischer–Tropsch Synthesis on Co₂C and Co/Co₂C Interface Catalysts: How To Control the Catalyst Crystal Facet for Optimal Selectivity" @default.
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• W2766959070 doi "https://doi.org/10.1021/acscatal.7b02800" @default.
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