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

The discovery of novel materials for catalytic purposes that are highly stable is one of the main challenges nowadays for reducing our dependence on fossil fuels. Here, low-dimensional PbTiO3 is introduced as an electrocatalyst using first-principles calculations. Density-functional theory calculations indicate that 2D-PbTiO3 is dynamically and thermodynamically stable. Our results show that a single oxygen defect vacancy in 2D-PbTiO3 can play a key role in enhancing the hydrogen evolution reaction (HER), together with the Ti atoms. Our study concludes that the Volmer-Heyrovsky mechanism is a more favorable route to achieve HER than the Volmer-Tafel mechanism, including solvation and vacuum conditions.

Automated summary

Novel low-dimensional PbTiO3 material was found to be dynamically and thermodynamically stable, and a single oxygen defect vacancy was identified to play a key role in enhancing the hydrogen evolution reaction (HER).