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...

Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions

“…The optical modes are displayed in Table 1 together with those of bulk-PbTiO 3 . 18 We can note that the wavenumbers of the phonons for the 2D structure are higher than those obtained for the 3D structure. We provide the eigenvector associated with each atomic displacement in Fig.…”

“…16 Due to the fact that the toxicity of this material could be avoided by adding transparent phosphate salt, 17 this material is becoming a matter of increased interest. 18 Global minimum calculations for the free-energy surface through the crystal structure analysis by the particle swarm optimization methodology 19 showed that the isolation of PbTiO 3 in a 2D monolayer gives a stable structure. The question that arises is whether the 2D structure of PbTiO 3 has the unique properties shown by the other HER 2D ones.…”

“…The first approach is often used to study isolated surfaces, adsorption processes, or interfaces without explicitly including solvent or other surrounding materials. 18 The second one can capture the behavior of the HER in a more reliable situation, considering implicit water approaches. 20 Including solvent can account for solvation energy, solute–solvent interactions, and other effects that are crucial for understanding reactions in solutions.…”