rgarcia87/mk-cliffs: Minimalistic microkinetic model with volcanoes and cliffs

Minimalistic microkinetic model with volcanoes and cliffs

The Maple worksheets (.mws) contain the microkinetic model for the reactions:
A(g) => A => Q => Q(g)
B(g) => B => 2I Q+I => P* => P(g)

Thermodynamic Linear-Scaling Relationships (tLSR) link the thermodynamics of A and B with I and Q, which are varied. Also, kinetic scalings (kLSR) are used to predict the activation energy of the three internal reactions. The 1D volcanoes come from the 2D ones by making E(I)=-1.55-E(Q) [eV]. That line goes through the maximum selectivity region and illustrates very well a sudded drop of selectivity (cliff) caused by Q* poisoning.

The post-processing section prints the volcanoes as ".txt" files. These files were later analyzed in the "results.xlsx" spreadsheet.