Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

Abstract

First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO₃ oxide. Our results show that PbTiO₃ has a high exciton binding energy and a band gap that can be easily moderated with different strain regimes. From a reactivity viewpoint, the highly exothermic adsorption of hydrogen atoms in both pristine and strained PbTiO₃ structures does not make it a potential electrocatalyst for the hydrogen evolution reaction. Fortunately, the presence of oxygen vacancies on the PbTiO₃ surface induces moderate adsorption energies, making the reduced PbTiO₃ suitable for hydrogen evolution reaction processes.