Microkinetic Catalysis Analyzer

Mean-field microkinetic analysis of a catalytic surface mechanism with Cantera: steady-state turnover frequencies and coverages across temperature, pressure and feed, apparent activation energies, the degree of rate control of every step, and descriptor volcano scans with rate-constant uncertainty bands.
Estimated minimum cost: $—

Examples

Surface mechanism

A heterogeneous mechanism: a bundled Cantera platinum mechanism or a Cantera YAML with an ideal-surface (interface) phase over a gas phase, with thermodynamic data for every species. Up to 200 species and 500 surface reactions.

24 surface reactions. Surface species: PT(S), H(S), H2O(S), OH(S), CO(S), CO2(S), CH3(S), CH(S), C(S), O(S), CH2(S)s. Common gas species: CH4, O2, H2O, CO2, CO, H2, AR, N2.

Operating conditions

The gas phase is held at each temperature, pressure and composition (a differential reactor) while the surface coverages are solved to steady state. Every combination is one grid point.

Gas compositions

Mole fractions as SPECIES:value pairs (normalized). Up to 10.

0 grid points (maximum 200). TOF is net production per site per second; negative means consumed.

Degree of rate control

Which elementary steps control the turnover frequency at each grid point.

Many surface mechanisms write adsorption and desorption as two irreversible reactions; pairing them keeps each step's equilibrium constant fixed.

Descriptor scan (volcano)

Scan a declared binding-energy descriptor through linear scaling and BEP relations, and locate the Sabatier maximum of the turnover frequency at each grid point.

Rate-constant uncertainty

Latin-hypercube perturbations of every step's pre-exponential factor (log-uniform) and activation energy (uniform) give 5th, 50th and 95th percentile turnover frequencies at each grid point. A sensitivity band, not a calibrated posterior.