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 calculati...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-10, Vol.25 (40), p.27457-27467
Main Authors: Ouahrani, Tarik, Boufatah, Reda M, Bendaoudi, Loubna, Bedrane, Zeyneb, Morales-García, Ángel, Errandonea, Daniel
Format: Article
Language:English
Subjects:
Density functional theory
Electrocatalysts
First principles
Hydrogen evolution reactions
Mathematical analysis
Solvation
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp04241c