Elucidating the barriers on direct water splitting: Key role of oxygen vacancy density and coordination over PbTiO${}_3$ and TiO${}_2$

Ersen Mete, Şinasi Ellialtıoğlu, Oguz Gulseren +1

In this work, using the state-of-the-art first principles calculations based on density functional theory, we found that the concentration as well as coordination of surface oxygen…