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Theoretical Insights into the Formation Mechanism of Methane, Ethylene and Methanol in Fischer‐Tropsch Synthesis at Co 2 C Surfaces
Author(s) -
Zaffran Jeremie,
Yang Bo
Publication year - 2021
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.202100216
Subject(s) - fischer–tropsch process , methane , ethylene , methanol , chemistry , reaction mechanism , chemical engineering , catalysis , nanotechnology , materials science , organic chemistry , selectivity , engineering
Fischer‐Tropsch synthesis (FTS) is an attractive opportunity to prepare fuels and chemicals, avoiding fossil resources exploration. Co 2 C was recently demonstrated to exhibit outstanding properties in Fischer‐Tropsch to olefins (FTO) reaction, inhibiting methane formation. However, the exact mechanisms have not been entirely revealed yet. Here we are proposing a study combining DFT calculations and microkinetic modelling (MKM) in order to unveil the dominant reaction pathways of three products of interest in FTS, namely methane, ethylene, and methanol, over (020), (101) and (111) facets of Co 2 C. We found methane and ethylene share the same determining states, being responsible for the competition between the two species. Since our MKM gives results suggesting the surface is fully covered with CO at the steady‐state, we expect that including adsorbate‐adsorbate interactions both in DFT calculations and MKM simulations would be important in the future studies of FTS over Co 2 C surfaces.