DFT computations on surface physical adsorption of hydrocarbons produced in the Fischer-Tropsch synthesis on a CNT Co nanocatalyst
Joint Authors
Shariatinia, Zahrah
Abd Allah Muqaddim, Mawlud
Source
Journal of Saudi Chemical Society
Issue
Vol. 22, Issue 7 (30 Nov. 2018), pp.786-808, 23 p.
Publisher
Publication Date
2018-11-30
Country of Publication
Saudi Arabia
No. of Pages
23
Main Subjects
Abstract EN
The physical sorption of several paraffin and olefin hydrocarbons produced in the Fischer-Tropsch (FT) synthesis on the surface of cobalt nanocatalyst supported on (4,4)-armchair carbon nanotube (CNT) was studied using density functional theory (DFT) computations accomplished at B3LYP level of theory.
The most negative binding energy (ΔEbinding) was obtained for (4,4)-CNT-Co/C5H10 (compound 10) in which pentene was adsorbed on the CNT/Co surface reflecting this compound had the most retention time to participate in secondary reactions on the surface of the (4,4)-CNT-Co nanocatalyst.
The adsorption of all olefin species on the surface of (4,4)-CNT-Co nanocatalyst was exergonic (ΔGadsorption < 0).
The negative ΔHadsorption values for compounds 4, 6, 10 and 11 indicated their exothermic adsorption nature.
The QTAIM data supported the covalent character of the CC bonds in the (4,4)-CNT and the electrostatic nature of CCo bonds in the (4,4)-CNT-Co nanocatalyst.
The nuclear quadrupole coupling constants for the quadrupole 2H, 59Co and 60Co were measured about 180–220 kHz, 23–140 MHz and 26–155 MHz, respectively.
According to greater ΔEbinding values for the olefin containing structures, it was inferred that adsorption of the olefins were preferred on the catalyst surface compared with their related paraffin hydrocarbons.
Hence, it was established that the (4,4)-CNT-Co nanocatalyst had a superior performance to produce heavy hydrocarbons instead of light types which is very beneficial for the FT process.
American Psychological Association (APA)
Shariatinia, Zahrah& Abd Allah Muqaddim, Mawlud. 2018. DFT computations on surface physical adsorption of hydrocarbons produced in the Fischer-Tropsch synthesis on a CNT Co nanocatalyst. Journal of Saudi Chemical Society،Vol. 22, no. 7, pp.786-808.
https://search.emarefa.net/detail/BIM-887351
Modern Language Association (MLA)
Shariatinia, Zahrah& Abd Allah Muqaddim, Mawlud. DFT computations on surface physical adsorption of hydrocarbons produced in the Fischer-Tropsch synthesis on a CNT Co nanocatalyst. Journal of Saudi Chemical Society Vol. 22, no. 7 (Nov. 2018), pp.786-808.
https://search.emarefa.net/detail/BIM-887351
American Medical Association (AMA)
Shariatinia, Zahrah& Abd Allah Muqaddim, Mawlud. DFT computations on surface physical adsorption of hydrocarbons produced in the Fischer-Tropsch synthesis on a CNT Co nanocatalyst. Journal of Saudi Chemical Society. 2018. Vol. 22, no. 7, pp.786-808.
https://search.emarefa.net/detail/BIM-887351
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 807-808
Record ID
BIM-887351