The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study

- Surface structure of anatase TiO2 can obviously affect the behavior of ethanol adsorption.
- The initial dissociation step of ethanol prefers to occur via the O-H bond cleavage.
- Anatase TiO2 exhibits the structure sensitivity for the catalytic activity of O-H bond cleavage.
- The hydroxylated anatase (0 0 1) is the most favorable surface for the O-H bond cleavage.