Hybrid Kohn–Sham calculations are performed to clarify the proton-conduction mechanism in Sc-doped SrTiO3 perovskite, from the viewpoint of energetics and bonding. The calculated potential energy curves are discussed and a molecular-orbital analysis performed. Much hydrogen can exist around doped scandium, where it is energetically stabilized. However, scandium-doping has no energetic advantage in the activation energy for proton-conduction. © 2012 Wiley Periodicals, Inc.