Reactor engineering calculations with a detailed reaction mechanism for the oxidative coupling of methane

The oxidative coupling of methane (OCM) is a potential option for conversion of excess natural gas to higher value products or useful feedstocks. The preferred or ideal OCM stoichiometry is: 2CH4 + O2 → C2H4 + 2H2O, but real OCM produces a variety of species. Using a detailed mechanism from the literature for OCM over a La2O3/CeO2 catalyst that combines coupled elementary gas phase and surface reactions, a reactor engineering study has been done. Adiabatic packed bed reactor (PBR, modeled as plug flow) and continuous stirred tank reactor (CSTR, perfect mixing) simulations using this mechanism are presented. Each reactor simulation used the same total number of catalyst sites. Process variables included CH4/O2 feed ratio (7, 11), feed temperature (843–1243 K), and feed rate. All runs were conducted at 1.01E5 Pa pressure. The results show the CSTR produces high conversions at much lower feed temperatures than those required by the PBR. Once full PBR “light off” occurs, however, its CH4 conversions exceed CSTR. The simulations reveal OCM over this catalyst at these conditions gives a mixture of synthesis gas (CO, H2) and C2Hx (primarily C2H4 plus small quantities of C2H6 and C2H2). The CSTR favors the production of synthesis gas, while the PBR favors C2Hx. Within the suite of CSTR cases, C2Hx is favored at the lowest feed temperature and highest CH4/O2 feed ratio.