Potassium adsorption behavior on hcp cobalt as model systems for the Fischer–Tropsch synthesis: a density functional theory study

2017 ◽  
Vol 19 (19) ◽  
pp. 12246-12254 ◽  
Author(s):  
Qingjun Chen ◽  
Ingeborg-Helene Svenum ◽  
Yanying Qi ◽  
Ljubisa Gavrilovic ◽  
De Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Model Systems ◽  
Adsorption Behavior ◽  
Density Functional Theory Study ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
And Diffusion

The potassium adsorption and diffusion on hcp cobalt particles has been investigated in detail using DFT calculations.

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.

Density Functional Theory Study of Iron and Cobalt Carbides for Fischer−Tropsch Synthesis

2009 ◽  
Vol 114 (2) ◽  
pp. 1085-1093 ◽  
Author(s):  
Jun Cheng ◽  
P. Hu ◽  
Peter Ellis ◽  
Sam French ◽  
Gordon Kelly ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Tropsch Synthesis ◽  
Density Functional Theory Study ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis

Nitrogen induced phosphorene formation on the boron phosphide (111) surface: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 108621-108626 ◽  
Author(s):  
J. Guerrero-Sánchez ◽  
M. Lopez-Fuentes ◽  
F. Sánchez-Ochoa ◽  
Noboru Takeuchi ◽  
Gregorio H. Cocoletzi
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Boron Phosphide

Nitrogen induced phosphorene formation on top of the BP (111) surface is investigated using periodic density functional theory (DFT) calculations.

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

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