The dissociation of a single water molecule on a ZnO(101̅0) surface has been investigated at the atomic level by low temperature STM manipulation combined with DFT calculations. The positive pulses applied from the tip inject electrons into the system and break the bonding between water and the ZnO surface, thus leading to the hopping of water molecules. Negative pulses inject holes wherein the lower energy ones split the free O-H bond pointing out of the surface whereas the higher energy ones split the second O-H bond that is directed to the surface through hydrogen bonding. Moreover, the yielded proton and hydroxyl species present distinctly charged status through different reaction pathways, manifesting their unique impacts on tailoring the surface properties of the metal oxide.
Keywords: DFT; STM; surface reaction; water dissociation; zinc oxide.