C-C coupling efficiency is the most important aspect in Fischer-Tropsch synthesis (FTS). Different promoters and supports are reported to increase the selectivity of desired products in FTS. This work considers three critical C-C coupling reactions catalyzed by bimetallic systems based on N-doped CNTs. We report the theoretical reaction barriers for these reactions that are affected by the extents of electron transfer as well as the electronic structure of the adsorbates in different reaction mechanisms. We propose a novel Co/Mn bimetallic center supported on the N-doped CNT surface that could convert CO more efficiently to long chain carbon products with a low C-C coupling reaction barrier, leading to a suppressed C1selectivity in FTS.
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