DFT computations on surface physical adsorption of hydrocarbons produced in the Fischer-Tropsch synthesis on a CNT/Co nanocatalyst

摘要: Abstract The physical sorption of several paraffin and olefin hydrocarbons produced in the Fischer-Tropsch (FT) synthesis on surface cobalt nanocatalyst supported (4,4)-armchair carbon nanotube (CNT) was studied using density functional theory (DFT) computations accomplished at B3LYP level theory. most negative binding energy (ΔE ) obtained for (4,4)-CNT-Co/C 5 H 10 (compound which pentene adsorbed CNT/Co reflecting this compound had retention time to participate secondary reactions (4,4)-CNT-Co nanocatalyst. adsorption all species exergonic (ΔG values compounds 4 , 6 11 indicated their exothermic nature. QTAIM data covalent character C bonds (4,4)-CNT electrostatic nature Co nuclear quadrupole coupling constants 2 H, 59 60 were measured about 180–220 kHz, 23–140 MHz 26–155 MHz, respectively. According greater ΔE containing structures, it inferred that olefins preferred catalyst compared with related hydrocarbons. Hence, established a superior performance produce heavy instead light types is very beneficial FT process.