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Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
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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.
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OUAHRANI, Tarik, BOUFATAH, Reda m., BENDAOUDI, Loubna, BEDRANE, Zeyneb, MORALES GARCÍA, Ángel, ERRANDONEA, Daniel. Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions. _Physical Chemistry Chemical Physics_. 2023. Vol. 25, núm. 27457-27467. [consulta: 28 de gener de 2026]. ISSN: 1463-9076. [Disponible a: https://hdl.handle.net/2445/206827]