Electronic structure of acetonitrile adsorbed on the anatase TiO2 (1Â 0Â 1) surface

► We explore the electronic states of acetonitrile on the anatase (1 0 1) TiO2 surface. ► DFT/HSE06 shows that acetonitrile hybridized with O not Ti on the surface. ► This mechanism accounts for the geometry and coverage of acetonitrile on the surface.