Activity and coke formation of nickel and nickel carbide in dry reforming: A deactivation scheme from density functional theory

- Density functional theory and microkinetic modelling are used to quantitatively determine the activities of flat and stepped surfaces of both nickel and nickel carbide.
- The coke formation probability is evaluated on each surface.
- A deactivation scheme, which could be used to rationalise the activity and coke formation observed experimentally, is developed.