Computational exploration of Fe55@C240-catalyzed Fischer–Tropsch synthesis

2018 ◽  
Vol 20 (4) ◽  
pp. 2741-2753 ◽  
Author(s):  
Geraldine Cilpa-Karhu ◽  
Kari Laasonen
Keyword(s):  
Dft Calculations ◽  
Hydrocarbon Chain ◽  
Tropsch Synthesis ◽  
Chain Growth ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Co Insertion ◽  
Computational Exploration ◽  
Insertion Mechanism

DFT calculations showed possible hydrocarbon chain growth on Fe55@C240 preferentially via a CO insertion mechanism.

First-principles study of structure sensitivity of chain growth and selectivity in Fischer–Tropsch synthesis using HCP cobalt catalysts

2017 ◽  
Vol 7 (14) ◽  
pp. 2967-2977 ◽  
Author(s):  
Hai-Yan Su ◽  
Yonghui Zhao ◽  
Jin-Xun Liu ◽  
Keju Sun ◽  
Wei-Xue Li
Keyword(s):  
First Principles ◽  
Tropsch Synthesis ◽  
Structure Sensitivity ◽  
Cobalt Catalysts ◽  
Chain Growth ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Co Insertion ◽  
Insertion Mechanism ◽  
Methane Selectivity

Co (0001) prefers the CO insertion mechanism with high methane selectivity, but Co (101̄1) prefers the carbide mechanism with high C2-hydrocarbon selectivity.

CO-insertion mechanism based kinetic model of the Fischer–Tropsch synthesis reaction over Re-promoted Co catalyst

2014 ◽  
Vol 228 ◽  
pp. 32-39 ◽  
Author(s):  
Branislav Todic ◽  
Wenping Ma ◽  
Gary Jacobs ◽  
Burtron H. Davis ◽  
Dragomir B. Bukur
Keyword(s):  
Kinetic Model ◽  
Tropsch Synthesis ◽  
Synthesis Reaction ◽  
Fischer Tropsch ◽  
Co Catalyst ◽  
Fischer Tropsch Synthesis ◽  
Co Insertion ◽  
Insertion Mechanism

Fischer-Tropsch synthesis-A C2 initiator for hydrocarbon chain growth on ruthenium

1988 ◽  
Vol 1 (5) ◽  
pp. 121-125 ◽  
Author(s):  
C. A. Mims ◽  
L. E. McCandlish ◽  
M. T. Melchior
Keyword(s):  
Hydrocarbon Chain ◽  
Tropsch Synthesis ◽  
Chain Growth ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis

Insight into the preferred formation mechanism of long-chain hydrocarbons in Fischer–Tropsch synthesis on Hcp Co(10−11) surfaces from DFT and microkinetic modeling

2017 ◽  
Vol 7 (17) ◽  
pp. 3758-3776 ◽  
Author(s):  
Hongxia Liu ◽  
Riguang Zhang ◽  
Lixia Ling ◽  
Qiang Wang ◽  
Baojun Wang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Formation Mechanism ◽  
Tropsch Synthesis ◽  
Chain Growth ◽  
Microkinetic Modeling ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Insight Into ◽  
Long Chain

DFT calculations, together with microkinetic modeling, have been employed to probe into the preferred mechanism of hydrocarbon C–C chain growth on Co(10−11) surfaces during Fischer–Tropsch synthesis.

Sign in / Sign up

Export Citation Format

Share Document