A density functional theory study on the reactions of chlorine loss in ZrO2 thin films by atomic-layer deposition

► Fourteen possible pathways for the chlorine loss of ZrCl4 are proposed. ► The temperature effects on the second chlorine loss reaction are studied. ► The lack of neighboring hydroxyls may facilitate the hydrolysis of ZrClx groups. ► Theoretical studies indicate the elimination of chlorine contamination is needed.