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

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.

Automated summary

First-principles calculations based on density-functional theory were employed to investigate the impacts of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO3 oxide. The study reveals that PbTiO3 possesses a high exciton binding energy and an adjustable band gap through different strain regimes. However, the highly exothermic hydrogen adsorption in both pristine and strained PbTiO3 structures does not make it a promising electrocatalyst for the hydrogen evolution reaction. Fortunately, the presence of oxygen vacancies on the PbTiO3 surface induces moderate adsorption energies, making reduced PbTiO3 suitable for hydrogen evolution reaction processes.