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First principle study of chain termination reactions during Fischer-Tropsch Synthesis on χ-Fe5C2(010)

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Abstract
Elementary steps for the chain termination reactions in the carbide mechanism of Fischer-Tropsch Synthesis (FTS) were studied on χ-Fe5C2(010), which is commonly accepted as an active phase for Fischer-Tropsch Synthesis (FTS). Rate coefficients for the n-alkyl hydrogenation and n-alkyl dehydrogenation were calculated as function of the chain length using spin-polarized density functional theory calculations with the vdW-DF2 functional. The kinetic parameters are independent of the hydrocarbon chain length from a chain length of three carbon atoms onwards for n-alkyl hydrogenation and for n-alkyl β-dehydrogenation. For small n-alkyl species the chain length dependence is the result of structural differences of the transition states and differences in bond strength of reactants and products. The dehydrogenation of n-alkyls leads to 1-alkenes that are strongly adsorbed to the catalyst surface.
Keywords
Fischer-Tropsch Iron carbide Fe-based catalyst Chain termination DFT ab initio

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Chicago
Rivera de la Cruz, José, Maarten Sabbe, and Marie-Françoise Reyniers. 2018. “First Principle Study of Chain Termination Reactions During Fischer-Tropsch Synthesis on χ-Fe5C2(010).” Molecular Catalysis (453): 55–63.
APA
Rivera de la Cruz, J., Sabbe, M., & Reyniers, M.-F. (2018). First principle study of chain termination reactions during Fischer-Tropsch Synthesis on χ-Fe5C2(010). Molecular Catalysis, (453), 55–63.
Vancouver
1.
Rivera de la Cruz J, Sabbe M, Reyniers M-F. First principle study of chain termination reactions during Fischer-Tropsch Synthesis on χ-Fe5C2(010). Molecular Catalysis. 2018;(453):55–63.
MLA
Rivera de la Cruz, José, Maarten Sabbe, and Marie-Françoise Reyniers. “First Principle Study of Chain Termination Reactions During Fischer-Tropsch Synthesis on χ-Fe5C2(010).” Molecular Catalysis 453 (2018): 55–63. Print.
@article{8573434,
  abstract     = {Elementary steps for the chain termination reactions in the carbide mechanism of Fischer-Tropsch Synthesis
(FTS) were studied on \ensuremath{\chi}-Fe5C2(010), which is commonly accepted as an active phase for Fischer-Tropsch
Synthesis (FTS). Rate coefficients for the n-alkyl hydrogenation and n-alkyl dehydrogenation were calculated as
function of the chain length using spin-polarized density functional theory calculations with the vdW-DF2
functional. The kinetic parameters are independent of the hydrocarbon chain length from a chain length of three
carbon atoms onwards for n-alkyl hydrogenation and for n-alkyl \ensuremath{\beta}-dehydrogenation. For small n-alkyl species the
chain length dependence is the result of structural differences of the transition states and differences in bond
strength of reactants and products. The dehydrogenation of n-alkyls leads to 1-alkenes that are strongly adsorbed
to the catalyst surface.},
  author       = {Rivera de la Cruz, Jos{\'e} and Sabbe, Maarten and Reyniers, Marie-Fran\c{c}oise},
  journal      = {Molecular Catalysis},
  keyword      = {Fischer-Tropsch Iron carbide Fe-based catalyst Chain termination DFT ab initio},
  language     = {eng},
  number       = {453},
  pages        = {55--63},
  title        = {First principle study of chain termination reactions during Fischer-Tropsch Synthesis on \ensuremath{\chi}-Fe5C2(010)},
  url          = {http://dx.doi.org/doi: 10.1016/j.mcat.2018.04.032},
  year         = {2018},
}

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