Ouahrani Tarik, Boufatah Reda M, Bendaoudi Loubna, Bedrane Zeyneb, Morales-García Ángel, Errandonea Daniel
École supérieure en sciences appliquées, ESSA-Tlemcen, BB 165 RP Bel Horizon, Tlemcen 13000, Algeria.
Laboratoire de Physique Théorique, Université de Tlemcen 1300, Algeria.
Phys Chem Chem Phys. 2023 Oct 18;25(40):27457-27467. doi: 10.1039/d3cp04241c.
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 PbTiO is introduced as an electrocatalyst using first-principles calculations. Density-functional theory calculations indicate that 2D-PbTiO is dynamically and thermodynamically stable. Our results show that a single oxygen defect vacancy in 2D-PbTiO 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.
发现用于催化目的的新型高稳定性材料是当今减少我们对化石燃料依赖的主要挑战之一。在此，利用第一性原理计算引入低维PbTiO作为一种电催化剂。密度泛函理论计算表明二维PbTiO在动力学和热力学上是稳定的。我们的结果表明，二维PbTiO中的单个氧缺陷空位与Ti原子一起，在增强析氢反应（HER）中可发挥关键作用。我们的研究得出结论，在包括溶剂化和真空条件在内的情况下，Volmer-Heyrovsky机制比Volmer-Tafel机制是实现HER更有利的途径。
