Hole diffusion across leaky amorphous TiO2coating layers for catalytic water splitting at photoanodes

We propose an exchange mechanism for hole conduction in amorphous TiO₂(am-TiO₂), which is based on the simultaneous breaking and forming of O–O peroxy linkages that share one O atom. Through NEB calculations, we demonstrate a hopping path as long as 1.2 nm with energy barriers lower than 0.5 eV.