CO Activation Pathways of Fischer–Tropsch Synthesis on χ-Fe5C2 (510): Direct versus Hydrogen-Assisted CO Dissociation

2014 ◽  
Vol 118 (19) ◽  
pp. 10170-10176 ◽  
Author(s):  
Thanh Hai Pham ◽  
Xuezhi Duan ◽  
Gang Qian ◽  
Xinggui Zhou ◽  
De Chen
Keyword(s):  
Tropsch Synthesis ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Co Dissociation ◽  
Co Activation ◽  
Activation Pathways

scholarly journals Theoretical Study of CO Adsorption and Activation on Orthorhombic Fe7C3(001) Surfaces for Fischer–Tropsch Synthesis Using Density Functional Theory Calculations

Energies ◽  
2021 ◽  
Vol 14 (3) ◽  
pp. 563
Author(s):  
Hee-Joon Chun ◽  
Yong Tae Kim
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
Density Functional Theory Calculations ◽  
Tropsch Synthesis ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Co Dissociation ◽  
Co Activation

Fischer–Tropsch synthesis (FTS), which converts CO and H2 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 Fe7C3 is a common carbide phase in the FTS reaction. However, the intrinsic catalytic properties of Fe7C3 are theoretically unknown. Therefore, as a first attempt to understand the FTS reaction on Fe7C3, direct CO* dissociation on orthorhombic Fe7C3(001) (o-Fe7C3(001)) surfaces was studied using density functional theory (DFT) calculations. The surface energies of 14 terminations of o-Fe7C3(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-Fe7C3(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-Fe7C3(001) surface had more C* vacancies.

CO activation pathways and the mechanism of Fischer–Tropsch synthesis

2010 ◽  
Vol 272 (2) ◽  
pp. 287-297 ◽  
Author(s):  
Manuel Ojeda ◽  
Rahul Nabar ◽  
Anand U. Nilekar ◽  
Akio Ishikawa ◽  
Manos Mavrikakis ◽  
...  
Keyword(s):  
Tropsch Synthesis ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Co Activation ◽  
Activation Pathways

Adlayer Dynamics Drives CO Activation in Ru-Catalyzed Fischer–Tropsch Synthesis

ACS Catalysis ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 6983-6992 ◽  
Author(s):  
Lucas Foppa ◽  
Marcella Iannuzzi ◽  
Christophe Copéret ◽  
Aleix Comas-Vives
Keyword(s):  
Tropsch Synthesis ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Co Activation

Identifying the time-dependent predominance regimes of step and terrace sites for the Fischer–Tropsch synthesis on ruthenium based catalysts

2016 ◽  
Vol 6 (17) ◽  
pp. 6495-6503 ◽  
Author(s):  
Dalia Liuzzi ◽  
Francisco J. Pérez-Alonso ◽  
F. Javier García-García ◽  
Federico Calle-Vallejo ◽  
José Luis G. Fierro ◽  
...  
Keyword(s):  
Active Sites ◽  
Tropsch Synthesis ◽  
Step Edge ◽  
Time Dependent ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Co Dissociation

Two types of active sites for CO dissociation exist in Ru particles. Step-edge sites deactivate during reaction.

Detailed Kinetics of the Fischer–Tropsch Synthesis on Cobalt Catalysts Based on H-Assisted CO Activation

2011 ◽  
Vol 54 (13-15) ◽  
pp. 786-800 ◽  
Author(s):  
Carlo Giorgio Visconti ◽  
Enrico Tronconi ◽  
Luca Lietti ◽  
Pio Forzatti ◽  
Stefano Rossini ◽  
...  
Keyword(s):  
Tropsch Synthesis ◽  
Cobalt Catalysts ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Co Activation ◽  
Detailed Kinetics ◽  
Kinetics Of

Site regeneration in the Fischer–Tropsch synthesis reaction: a synchronized CO dissociation and C–C coupling pathway

2011 ◽  
Vol 47 (35) ◽  
pp. 9822 ◽  
Author(s):  
Sharan G. Shetty ◽  
Ionel M. Ciobîcă ◽  
Emiel J. M. Hensen ◽  
Rutger A. van Santen
Keyword(s):  
Tropsch Synthesis ◽  
Synthesis Reaction ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Co Dissociation
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