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• W4288046319 endingPage "154379" @default.
• W4288046319 startingPage "154379" @default.
• W4288046319 abstract "• The mechanisms of CO 2 formation on Co 2 C nanoprisms and nanospheres were investigated in computational and experimental studies. • On Co 2 C nanoprisms, the (0 2 0) and (1 0 1) facets do not show high activity for CO 2 formation, but the introduction of Na exhibits promoting effects. • Na shows little effect on CO 2 formation for Co 2 C nanospheres, which are dominated by (1 1 1) facets. • CO 2 selectivity evidently decreases after Na removal in Fischer–Tropsch to olefins (FTO) reactions. • The water–gas shift (WGS) activity was evaluated in FTO reactions and the results confirmed that WGS can be suppressed by removing Na. Cobalt carbide (Co 2 C) has been discovered as the promising active phase for Fischer–Tropsch to olefins (FTO) process and higher alcohols synthesis (HAS) from syngas, in the form of nanoprisms and nanospheres, respectively. However, CO 2 formation is inevitable on Co 2 C catalysts, especially in FTO process. So far, the mechanism of CO 2 formation on Co 2 C surfaces is less understood. This work provides fundamental insights into CO 2 formation on Co 2 C nanospheres and nanoprisms through computational and experimental study. DFT calculations demonstrate that: Co 2 C (1 0 1) and (0 2 0) surfaces exposed on Co 2 C nanoprisms are basically not active for water gas shift (WGS) reactions but the introduction of Na greatly promotes CO 2 formation. CO 2 is less favored on Co 2 C(1 1 1) surface which is dominant on Co 2 C nanospheres, however, the reverse WGS activities can be promoted with Na addition. The experimental results confirmed removing Na from Co 2 C can efficiently suppress WGS activity, thus reducing CO 2 selectivity while the selectivity of light olefins retained. Though previous studies focused on Na addition to promote the yield of light olefins, our work indicates that Na also promotes undesired CO2 formation. Our results suggest that Na is crucial for active phase formation but not necessarily beneficial during the CO hydrogenation reactions." @default.
• W4288046319 created "2022-07-27" @default.
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• W4288046319 date "2022-11-01" @default.
• W4288046319 modified "2023-10-18" @default.
• W4288046319 title "Theoretical and experimental insights into CO2 formation on Co2C catalysts in syngas conversion to Value-Added chemicals" @default.
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• W4288046319 doi "https://doi.org/10.1016/j.apsusc.2022.154379" @default.
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