An improved microkinetic model for the water-gas shift (WGS) reaction on copper is presented. Stoichiometrically feasible independent pathways for the water-gas shift reaction have been generated from elementary reactions by resorting to a linear algebraic method in conjunction with some heuristics. The method comprises three algorithms crafted from two sets of axioms and does not require any heuristic to implement. These pathways are essential to determine potentially dominant pathways through energetic, computational, mechanistic and/or experimental exploration.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry