2024
DOI: 10.1038/s41467-024-49472-x
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Stabilized ε-Fe2C catalyst with Mn tuning to suppress C1 byproduct selectivity for high-temperature olefin synthesis

Fei Qian,
Jiawei Bai,
Yi Cai
et al.

Abstract: Accurately controlling the product selectivity in syngas conversion, especially increasing the olefin selectivity while minimizing C1 byproducts, remains a significant challenge. Epsilon Fe2C is deemed a promising candidate catalyst due to its inherently low CO2 selectivity, but its use is hindered by its poor high-temperature stability. Herein, we report the successful synthesis of highly stable ε-Fe2C through a N-induced strategy utilizing pyrolysis of Prussian blue analogs (PBAs). This catalyst, with precis… Show more

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“…The competition between direct desorption and further hydrogenation of olefins would considerably determine the olefin/paraffin ratios in the hydrocarbon products, which were thus examined with DFT calculations using CH 2 CH 2 adsorbate (denoted as CH 2 CH 2 *) as a probe intermediate. Choosing CH 2 CH 2 * rather than CH 2 CH 3 * as the appropriate intermediate to study was mainly under the consideration of reaction mechanisms for the FTS process, wherein CH 2 CH 2 * intermediate has been generally acknowledged to be formed prior to CH 2 CH 3 *. Figure b illustrates the potential energy profiles for desorption and hydrogenation of CH 2 CH 2 * on the MnCO 3 –Fe 5 C 2 and Fe 5 C 2 surfaces, wherein the initial state, transition state (TS), and final state for the hydrogenation process are depicted in Figures S22 and S23. With the introduction of MnCO 3 , little change was observed in desorption energy ( E des ) for the desorption process, but a marked increase was noted in activation barrier ( E a ) for the hydrogenation process (Table S5).…”
Section: Resultsmentioning
confidence: 99%
“…The competition between direct desorption and further hydrogenation of olefins would considerably determine the olefin/paraffin ratios in the hydrocarbon products, which were thus examined with DFT calculations using CH 2 CH 2 adsorbate (denoted as CH 2 CH 2 *) as a probe intermediate. Choosing CH 2 CH 2 * rather than CH 2 CH 3 * as the appropriate intermediate to study was mainly under the consideration of reaction mechanisms for the FTS process, wherein CH 2 CH 2 * intermediate has been generally acknowledged to be formed prior to CH 2 CH 3 *. Figure b illustrates the potential energy profiles for desorption and hydrogenation of CH 2 CH 2 * on the MnCO 3 –Fe 5 C 2 and Fe 5 C 2 surfaces, wherein the initial state, transition state (TS), and final state for the hydrogenation process are depicted in Figures S22 and S23. With the introduction of MnCO 3 , little change was observed in desorption energy ( E des ) for the desorption process, but a marked increase was noted in activation barrier ( E a ) for the hydrogenation process (Table S5).…”
Section: Resultsmentioning
confidence: 99%