Oxidation by O2 usually involves complex reaction sequences, leading to complicated overall kinetics that can be challenging to interpret. Often important reactions are omitted from kinetic models, leading to significant mechanism truncation errors. With the help of high-level quantum chemical calculations, we have recently elucidated most of the important reactions for high-temperature homogeneous oxidative coupling of methane (aka Hoechst HTP process), which is a useful illustrative example of the value of a (nearly) complete kinetic model. The inverse process, catalytic de-oxygenation by H2, also involves multiple reactions leading to multiple products. Our recent experimental measurements on Hydro-DeOxygenation (HDO) of anisole catalyzed by MoO3/ZrO2 illustrates some of the challenges in trying to correctly understand these complicated reaction systems based on a limited number of observations.

Complex kinetics of oxidative coupling and hydro-deoxygenation

2019 Spring National Meeting

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