Theoretical Study of CO Adsorption and Activation on Orthorhombic Fe 7 C 3 (001) Surfaces for Fischer–Tropsch Synthesis Using Density Functional Theory Calculations

Hee-Joon Chun and Yong Tae Kim
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Hee-Joon Chun: Corporate R & D Institute, Samsung Electro-Mechanics Co., Ltd., 150, Maeyoung-ro, Yeongtong-gu, Suwon 16674, Korea
Yong Tae Kim: C1 Gas & Carbon Convergent Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Korea

Energies, 2021, vol. 14, issue 3, 1-13

Abstract: Fischer–Tropsch synthesis (FTS), which converts CO and H 2 into useful hydrocarbon products, has attracted considerable attention as an efficient method to replace crude oil resources. Fe-based catalysts are mainly used in industrial FTS, and Fe 7 C 3 is a common carbide phase in the FTS reaction. However, the intrinsic catalytic properties of Fe 7 C 3 are theoretically unknown. Therefore, as a first attempt to understand the FTS reaction on Fe 7 C 3 , direct CO* dissociation on orthorhombic Fe 7 C 3 (001) (o-Fe 7 C 3 (001)) surfaces was studied using density functional theory (DFT) calculations. The surface energies of 14 terminations of o-Fe 7 C 3 (001) were first compared, and the results showed that (001) 0.20 was the most thermodynamically stable termination. Furthermore, to understand the effect of the surface C atom coverage on CO* activation, C–O bond dissociation was performed on the o-Fe 7 C 3 (001) 0.85 , (001) 0.13 , (001) 0.20 , (001) 0.09 , and (001) 0.99 surfaces, where the surface C atom coverages were 0.00, 0.17, 0.33, 0.33, and 0.60, respectively. The results showed that the CO* activation linearly decreased as the surface C atom coverage increased. Therefore, it can be concluded that the thermodynamic and kinetic selectivity toward direct CO* dissociation increased when the o-Fe 7 C 3 (001) surface had more C* vacancies.

Keywords: density functional theory; Fischer–Tropsch synthesis; iron carbide; orthorhombic Fe 7 C 3 (001), CO adsorption; CO dissociation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
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