Performance of methane conversion solid catalyst is predicted by theoretical calculation
E-Mail IMAGE: Mole fraction along the reaction time (s) calculated by the reactor simulation. The inlet gas consisted of CH4, O2, and He (as inert gas). The total pressure was set to... view more Credit: Atsushi Ishikawa Japanese researchers have developed a simulation method to theoretically estimate the performance of heterogeneous catalyst by combining first-principles calculation (1) and kinetic calculation techniques. Up to now, simulation studies mainly focused on a single or limited number of reaction pathways, and it was difficult to estimate the efficiency of a catalytic ...