Ouahrani, TarikBoufatah, Reda M.Bendaoudi, LoubnaBedrane, ZeynebMorales García, ÁngelErrandonea, Daniel2024-01-312024-09-282023-09-291463-9076https://hdl.handle.net/2445/206827The 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.11 p.application/pdfeng(c) Ouahrani, T. et al., 2023Teoria del funcional de densitatElectrocatàlisiHidrogenDensity functionalsElectrocatalysisHydrogeninfo:eu-repo/semantics/article7399962024-01-31info:eu-repo/semantics/openAccess