Substituting Eq. (1) with Eq. (5) for gaseous species and with Eq. (8) for solid species gives the minimization function of Gibbs-energy for the following Eq. (9) which is the equation of this vapor–solid system:equation(9)∑i=1N-1niΔGfi°+RTlnyiiPP°+∑kλkaik+(nCΔGfC(s)°)=0where GC(g)GC(g) is the partial molar Gibbs free Sapitinib of gaseous carbon. GC(s)GC(s) is the molar Gibbs free energy of solid carbon. GfC(s)° is the standard Gibbs function of formation of solid carbon and nCnC is the number of moles of carbon.
2.1.1. Reactions involved in the n-butanol oxidative reforming
During oxidative reforming, the steam reforming reaction occurs simultaneously with the oxidation reaction. Other reactions such as the water gas shift reaction, gasification, hydrogenation, decomposition, Boudouard reaction, partial oxidation reaction as well as oxidation reactions may also occur simultaneously some of which may be undesirable. The possible reaction routes of n-butanol oxidative reforming are shown in Table 1. Ten species including n-butanol (C4H10O), water (H2O), oxygen (O2), hydrogen (H2), carbon monoxide (CO), carbon dioxide (CO2), methane (CH4), ethylene (C2H4) and butyric aldehyde (C4H8O), as well as elemental carbon (graphite, C) as a solid were included in the simulation.