Modelling of the catalytic initiation of methane coupling under non-oxidative conditions

• Fe©SiO 2 speeds up the auto-catalytic cycle in non-oxidative coupling of methane. Addition C hydrocarbons has same effect as catalyst. CH 4 conversion gas-phase is fast after induction. Product selectivity essentially determined by reactions. The experimentally observed interplay between catalytic activation methane on and free radical under conditions analyzed mechanistic modeling well experiments. For modeling, an off-the shelf model, AramcoMech 3.0, was used unaltered to keep number adjustable parameters low possible. It complemented surface reactions specifically accounting for methyl radicals. model validated against independent set experimental data exhibited good accordance. accurately captured significant contribution responsible post-catalytic zone, indicative autocatalytic coupling. low-activity induction period pyrolysis can effectively be overcome adequate activation. Results show that reaction only influences activity system, with dictating distribution. Simulations demonstrated optimum roughly amounts 4% at 1000°C 1 atm. An equivalent reached adding ca. 2% ethane or ethylene feed. Detailed reaction-path analyses were employed corroborate these phenomena. Gas-phase found very rapid 1000 °C, hence determining product selectivity, without impact from either catalyst hydrocarbon addition. Current, freely available models lack required accuracy detailed kinetic distribution, showing requirement development a dedicate model.