A DFT study of ethanol adsorption and decomposition on α-Al2O3(0 0 0 1) surface

- Ethanol decomposition has been studied over α-Al2O3(0 0 0 1) surface.
- EDD and DOS results confirm the stable adsorption of ethanol on the surface.
- DFT calculations favor ethylene formation via CβH bond scission.
- The formation of acetaldehyde has higher energy barrier.