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.

Insight into CH4 formation and chain growth mechanism of Fischer−Tropsch synthesis on θ-Fe3C(0 3 1)

2017 ◽  
Vol 682 ◽  
pp. 115-121 ◽  
Author(s):  
Yifan Wang ◽  
Ying Li ◽  
Shouying Huang ◽  
Jian Wang ◽  
Hongyu Wang ◽  
...  
Keyword(s):  
Growth Mechanism ◽  
Tropsch Synthesis ◽  
Chain Growth ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis ◽  
Insight Into

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.

Chain growth mechanism of Fischer–Tropsch synthesis on Fe5C2(001)

2011 ◽  
Vol 346 (1-2) ◽  
pp. 55-69 ◽  
Author(s):  
Dong-Bo Cao ◽  
Yong-Wang Li ◽  
Jianguo Wang ◽  
Haijun Jiao
Keyword(s):  
Growth Mechanism ◽  
Tropsch Synthesis ◽  
Chain Growth ◽  
Fischer Tropsch ◽  
Fischer Tropsch Synthesis

Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

2018 ◽  
Vol 8 (10) ◽  
pp. 2728-2739 ◽  
Author(s):  
Lili Liu ◽  
Mengting Yu ◽  
Qiang Wang ◽  
Bo Hou ◽  
Yan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Structure And Morphology ◽  
Growth Modes ◽  
Ru Promoter ◽  
Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

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