Methanol-to-hydrocarbon initiation reactions over a zeolite catalyst: reactive molecular dynamics simulations

hydrogen transfer reactions and framework activation, namely, water protonation leaves a negatively charged framework that eventually facilitates the dissociation of protonated methanol in water and an SMS. Cation diffusion was pervasive, and it is hypothesized that this relieves the entropic penalties of several relevant reactions. This phenomenon showcases a critical manifestation of dynamic effects that complements experimental and theoretical research mainly conducted by static density functional theory methods. Overall, dynamic effects involving diffusing cations and modification of the zeolite interior by water are complex and call for more extensive investigations.